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  • crystal structure  (79)
  • 04. Solid Earth::04.06. Seismology::04.06.07. Tomography and anisotropy  (3)
  • Earthquake source observations  (2)
  • International Union of Crystallography (IUC)  (79)
  • Wiley  (5)
  • 2010-2014  (84)
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Year
  • 1
    Publication Date: 2020-02-24
    Description: We propose a new quantitative approach for the joint interpretation of velocity and attenuation tomography images, performed through the lateral separation of scattering and intrinsic attenuation. The horizontal P-wave scattering attenuation structure below Campi Flegrei Caldera (CFC) is imaged using the autocorrelation functions (ACF) of P-wave vertical velocity fluctuations. Cluster analysis (CA) is then applied to interpret the images derived from ACF and the available P-wave total attenuation images at 2000m quantitatively. The analysis allows the separation of intrinsic and scattering attenuation on a 2-D plane, adding new geophysical constraints to the present knowledge about this volcanic area. The final result is a new, quantitative image of the past and present tectonic and volcanological state of CFC. P-wave intrinsic dissipation dominates in an area approximately located under the volcanic centre of Solfatara, as expected in a region with a large presence of fluids and gas. A north–south scattering attenuation region is mainly located below the zone of maximum uplift in the 1982–1984 bradiseismic crisis, in the sea side of the Pozzuoli bay, but also extending below Mt Nuovo. This evidence favours the interpretation in terms of a hard but fractured body, contoured by strong S-wave scatterers, corresponding to the Caldera rim: the region is possibly a section of the residual magma body, associated with the 1538 eruption of Mt Nuovo.
    Description: Published
    Description: 1304-1310
    Description: 3.1. Fisica dei terremoti
    Description: JCR Journal
    Description: reserved
    Keywords: Probability distributions ; Seismic attenuation ; Seismic tomography ; Statistical seismology ; 04. Solid Earth::04.06. Seismology::04.06.07. Tomography and anisotropy
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 2
    Publication Date: 2017-04-04
    Description: In this paper we investigate nature and properties of narrow-band, transient seismic signals observed by a temporary array deployed in the Val Tiberina area (central Apennines, Italy). These signals are characterized by spindle-shaped, harmonic waveforms with no clear S-wave arrivals. The first portion of the seismograms exhibits a main frequency peak centred at 4.5 Hz, while the spectrum of the slowly decaying coda is peaked at about 2 Hz. Events discrimination is performed using a matched-filtering technique, resulting in a set of 2466 detections spanning the 2010 January–March time interval. From a plane-wave-fitting procedure, we estimate the kinematic properties of signals pertaining to a cluster of similar events. The repetition of measurements over a large number of precisely aligned seismograms allows for obtaining a robust statistics of horizontal slownesses and propagation azimuths associated with the early portion of the waveforms. The P-wave arrival exhibits horizontal slownesses around 0.1 s km−1, thus suggesting waves impinging at the array almost vertically. Separately, we use traveltimes measured at a sparse network to derive independent constraints on epicentral location. Ray parameters and azimuths are calibrated using slowness measurements from a local, well-located earthquake. After this correction, the joint solution from traveltime inversion and array analysis indicates a source region spanning the 1–3 km depth interval. Considerations related to the source depth and energy, and the occurrence rate which is not related to the daily and weekly working cycles, play against a surface, artificial source. Instead, the close resemblance of these signals to those commonly observed in volcanic environments suggest a source mechanism related to the resonance of a fluid–filled fracture, likely associated with instabilities in the flux of pressurized CO2.
    Description: Published
    Description: 918-928
    Description: 1.1. TTC - Monitoraggio sismico del territorio nazionale
    Description: JCR Journal
    Description: reserved
    Keywords: Fracture and flow ; Earthquake source observations ; Interface waves ; 04. Solid Earth::04.06. Seismology::04.06.06. Surveys, measurements, and monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 3
    Publication Date: 2017-04-04
    Description: We investigate in detail the crustal layering of the ‘Val di Chiana Basin’ (Northern Apennines, Tuscany, Italy) through receiver functions and seismic anisotropy with hexagonal symmetry. The teleseismic data set is recorded in correspondence of a typical foreland basin resulting by the progressive eastward retreat of a regional-scale subduction zone trapped between two continents. We study the azimuthal variations of the computed and binned receiver functions associated to a harmonic angular analysis to emphasize the presence of the dipping and the anisotropic structures. The resulting S-wave velocity model shows interesting and new results for this area that we discuss in a regional geodynamic contest contributing to the knowledge of the structure of the forearc of the subduction zone. A dipping interface (N192°E strike, 18° dip) has been revealed at about 1.5 km depth, that separates the basin sediments and flysch from the carbonates and evaporites. Moreover, we interpret the two upper-crust anisotropic layers (at about 6 and 17 km depth) as the Hercynian Phyllites and Micaschists, of the Metamorphic Tuscan Basement. At relatively shallow depths, the presence of these metamorphic rocks causes the seismic anisotropy in the upper crust. The presence of shallow anisotropic layers is a new and interesting feature, first revealed in the study area. Beneath the crust–mantle transition (Moho), located about 28 km depth, our analysis reveals a 7-km-thick anisotropic layer.
    Description: Published
    Description: 545-556
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: reserved
    Keywords: Seismic anisotopy ; Computational Seismology ; Wave propagation ; Subduction zone process ; Crustal structure ; Europe ; 04. Solid Earth::04.06. Seismology::04.06.07. Tomography and anisotropy
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 4
    Publication Date: 2017-04-04
    Description: We present the surface wave dispersion results of the application of the ambient noise method to broad-band data recorded at 114 stations from the Istituto Nazionale di Geofisica e Vul- canologia (INGV) national broad-band network, some stations of the Mediterranean Very Broadband Seismographic Network (MedNet) and of the Austrian Central Institute for Me- teorology and Geodynamics (ZAMG). Vertical-component ambient noise data from 2005 October to 2007 March have been cross-correlated for station-pairs to estimate fundamental mode Rayleigh wave Green’s functions. Cross-correlations are calculated in 1-hr segments, stacked over periods varying between 3 months and 1.5 yr. Rayleigh wave group dispersion curves at periods from 8 to 44 s were determined using the multiple-filter analysis technique. The study region was divided into a 0.2◦ × 0.2◦ grid to invert for group velocity distribu- tions. Checkerboard tests were first carried out, and the lateral resolution was estimated to be about 0.6◦. The resulting group velocity maps from 8 to 36 s show the significant difference of the crustal structure and good correlations with known geological and tectonic features in the study region. The Po Plain and the Southern Alps evidence lower group veloci- ties due to soft alluvial deposits, and thick terrigenous sediments. Our results also clearly showed that the Tyrrhenian Sea is characterized with much higher velocities below 8 km than the Italian peninsula and the Adriatic Sea which indicates a thin oceanic crust beneath the Tyrrhenian Sea.
    Description: Published
    Description: 1242-1252
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: reserved
    Keywords: Tomography ; Surface waves and free oscillations ; Crustal structure ; 04. Solid Earth::04.06. Seismology::04.06.07. Tomography and anisotropy
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 5
    Publication Date: 2017-04-03
    Description: After an earthquake, rapid, real-time assessment of hazards such as ground shaking and tsunami potential is important for early warning and emergency response. Tsunami potential depends on sea floor displacement, which is related to the length, L, width, W, mean slip, D, and depth, z, of earthquake rupture. Currently, the primary discriminant for tsunami potential is the centroid-moment tensor magnitude, MwCMT, representing the seismic potency LWD, and estimated through an indirect, inversion procedure. The obtained MwCMT and the implied LWD value vary with the depth of faulting, assumed earth model and other factors, and is only available 30 min or more after an earthquake. The use of more direct procedures for hazard assessment, when available, could avoid these problems and aid in effective early warning. Here we present a direct procedure for rapid assessment of earthquake tsunami potential using two, simple measures on P-wave seismograms – the dominant period on the velocity records, Td, and the likelihood that the high-frequency, apparent rupture-duration, T0, exceeds 50-55 sec. T0 can be related to the critical parameters L and z, while Td may be related to W, D or z. For a set of recent, large earthquakes, we show that the period-duration product TdT0 gives more information on tsunami impact and size than MwCMT and other currently used discriminants. All discriminants have difficulty in assessing the tsunami potential for oceanic strike-slip and back-arc or upper-plate, intraplate earthquake types. Our analysis and results suggest that tsunami potential is not directly related to the potency LWD from the “seismic” faulting model, as is assumed with the use of the MwCMT discriminant. Instead, knowledge of rupture length, L, and depth, z, alone can constrain well the tsunami potential of an earthquake, with explicit determination of fault width, W, and slip, D, being of secondary importance. With available real-time seismogram data, rapid calculation of the direct, period- duration discriminant can be completed within 6-10 min after an earthquake occurs and thus can aid in effective and reliable tsunami early warning.
    Description: In press
    Description: 1.1. TTC - Monitoraggio sismico del territorio nazionale
    Description: JCR Journal
    Description: open
    Keywords: Earthquake dynamics ; Earthquake source observations ; Seismic monitoring ; Body waves ; Early warning ; 04. Solid Earth::04.06. Seismology::04.06.06. Surveys, measurements, and monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 6
    Publication Date: 2014-07-18
    Description: In the title compound, [CdCl2(C13H12N4S)]·CH3OH, the coordination geometry of the CdII ion is slightly distorted square-pyramidal, as indicated by the τ index of 0.36 (8). The S atom, two N atoms from the pyridyl-azomethine moiety and one of the Cl atoms comprise the basal plane, while the other Cl atom occupies the apical position. The hydrazinecarbothioamide moiety adopts an E conformation with respect to the azomethine bond. The solvate molecule in the crystal lattice plays a major role in interconnecting adjacent molecules by means of O—H...Cl and N—H...O hydrogen-bonding interactions. A supramolecular three-dimensional architecture is sustained in terms of further N—H...Cl and C—H...Cl hydrogen-bonding interactions.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 7
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-18
    Description: In the title compound, C6H6ClN3O2, all non-H atoms are approximately coplanar [maximum deviation = 0.012 (4) Å]; an intramolecular N—H...O hydrogen bond occurs between the amino group and the carbonyl group. In the crystal, molecules are linked by N—H...N hydrogen bonds into supramolecular chains propagated along [101].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 8
    Publication Date: 2014-07-18
    Description: In the title compound, C26H19NO, the plane of the aromatic heterocycle makes a dihedral angle of 75.22 (4)° with that of the attached phenyl ring. In the crystal, molecules are connected by C—H...O interactions, generating R22(12) dimers. These dimers are further connected by C—H...π interactions, linking the molecules into chains running along the a-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 9
    Publication Date: 2014-07-12
    Description: The crystal structure of the title compound, Tb2Ni7, was redetermined from single-crystal X-ray diffraction data. In comparison with previous studies based on powder X-ray diffraction data [Lemaire et al. (1967). C. R. Acad. Sci. Ser. B, 265, 1280–1282; Lemaire & Paccard (1969). Bull. Soc. Fr. Mineral. Cristallogr. 92, 9–16; Buschow & van der Goot (1970). J. Less-Common Met. 22, 419–428], the present redetermination affords refined coordinates and anisotropic displacement parameters for all atoms. A partial occupation for one Tb atom results in the non-stoichiometric composition Tb1.962 (4)Ni7. The title compound adopts the Ce2Ni7 structure type and can also be derived from the CaCu5 structure type as an intergrowth structure. The asymmetric unit contains two Tb sites (both site symmetries 3m.) and five Ni sites (.m., mm2, 3m., 3m., -3m.). The two different coordination polyhedra of Tb are a Frank–Kasper polyhedron formed by four Tb and 12 Ni atoms and a pseudo Frank–Kasper polyhedron formed by two Tb and 18 Ni atoms. The four different coordination polyhedra of Ni are Frank–Kasper icosahedra formed by five Tb and seven Ni atoms, four Tb and eight Ni atoms, three Tb and nine Ni atoms, and six Tb and six Ni atoms, respectively.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 10
    Publication Date: 2014-07-12
    Description: The title compound, (C9H9N2S)2[PdCl4], consists of two monoprotonated 2-amino-4-phenyl-1,3-thiazole molecules and one tetrachloridopalladate anion. The organic molecules exhibit a dihedral angle between the main rings planes of 31.82 (9)°. In the anion, the PdII atom is located on a crystallographic centre of symmetry with a square-planar geometry. In the crystal, the anions and cations are connected through bifurcated N—H...Cl hydrogen bonds, and these interactions lead to hydrogen-bonded tapes of cations and anions along [100].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 11
    Publication Date: 2014-07-12
    Description: In the title molecule, C24H23N3O3S2, the benzothiadiazole ring system is essentially planar, with an r.m.s. deviation of 0.020 (8) Å. The thiophene and hydroxy-substitiuted rings form dihedral angles of 23.43 (9) and 35.45 (9)°, respectively, with the benzothiadiazole ring system. An intramolecular O—H...N hydrogen bond is observed. In the crystal, weak C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.880 (3) Å] link molecules into chains along [100]. In addition, there are short S...S contacts [3.532 (3) Å] which link these chains, forming a two-dimensional network parallel to (010).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 12
    Publication Date: 2014-07-12
    Description: In the title compound, C13H15NOS, the plane of the pyrimidine ring makes a dihedral angle of 54.73 (9)° with that of the o-tolyl ring. The molecule adopts an extended conformation, which is evident from the C—C(=O)—N—Car (ar = aromatic) torsion angle of 178.42 (15)°. In the crystal, molecules are linked via pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked by N—H...O and C—H...O hydrogen bonds, with the O atom accepting three such interactions, forming sheets parallel to (100).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 13
    Publication Date: 2014-07-12
    Description: In the title compound, C35H31NO5, the piperidine ring has an envelope conformation, with the phenyl-substituted C atom adjacent to the methylene C atom as the flap. This flap atom deviates by 0.633 (2) Å from the mean plane of the other five essentially coplanar atoms in the ring (r.m.s. deviation = 0.044 Å). Intramolecular C—H...O hydrogen bonds form S(7) and S(9) ring motifs. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with R22(16) loops.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 14
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: In the title compound, C22H19Br2NO3, the central oxocyclohexane ring is in a twist-boat conformation; all the substituents (one ethoxycarbonyl and two aryl groups) are located in equatorial orientations. One of the –CH2– groups and the opposite –CH– group bearing a bromobenzene substituent form the flagpoles of the twist-boat. The dihedral angle between the aromatic rings is 76.4 (4)°. In the crystal, weak C—H...O interactions link the molecules into C(5) chains propagating in the [010] direction. A short Br...O contact of 3.254 (4) Å is observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 15
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: In the title compound, C13H10N2O4, the nitro groups are twisted significantly relative to the benzene rings [dihedral angles = 16.64 (18) and 28.02 (11)°]. The benzene groups are nearly perpendicular to each other [dihedral angle = 87.72 (6)°]. Short intermolecular N...O and C...O [2.981 (2) and 3.060 (2) Å, respectively] contacts suggest possible weak π-interactions between nitro groups and between benzene and nitro groups. In addition, there are π–π interactions between one benzene group and an inversion-related equivalent [interplanar separation = 3.494 (2) Å].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 16
    Publication Date: 2014-07-12
    Description: The title compound, {[Zn(C3H3N2)(C3H4N2)2]NO3}n, is a one-dimensional coordination polymer along [01-1] with the ZnII atom coordinating to four imidazole/imidazolide rings. The ZnII atom has a regular tetrahedral geometry with the planes of the two monodentate imidazole rings inclined to one another by 87.94 (17)°, while the planes of the bridging imidazolide rings are inclined to one another by 39.06 (17)°. In the crystal, the chains are linked via bifurcated N—H...(O,O) hydrogen bonds, forming sheets parallel to (001). These two-dimensional networks are linked via C—H...O hydrogen bonds and a C—H...π interaction, forming a three-dimensional structure.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 17
    Publication Date: 2014-07-12
    Description: In the title compound, C13H10FNO, the benzene ring planes are inclined at an angle of 50.52 (8)°. A characteristic of aromatic Schiff bases with N-aryl substituents is that the terminal phenyl rings are twisted relative to the plane of the HC=N link between them. In this case, the HC=N unit makes dihedral angles of 10.6 (2) and 40.5 (2)° with the hydroxybenzene and flurobenzene rings, respectively. In the crystal, O—H...N and C—H...F hydrogen bonds lead to the formation of chains along the c- and b-axis directions, respectively. C—H...π contacts link molecules along a and these contacts combine to generate a three-dimensional network with molecules stacked along the b-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 18
    Publication Date: 2014-07-03
    Description: In the title compound, {[Cu2Na2(C10H2O8)1.5(H2O)6]·H2O}n, the Cu2+ ion is hexacoordinated by five O atoms from benzene-1,2,4,5-tetracarboxylate (btec4−) ligands and one water molecule. The Na+ ion is also hexacoordinated, by four O atoms from btec4− ligands and two water molecules. One of the two btec4− molecules sits on a crystallographic inversion centre. CuO6 and NaO6 octahedra are connected, forming bi-dimensional layers. These layers, which extend parallel to the ac plane, are further interconnected by μ10- or μ11-bridging btec4− ligands and by O—H...O hydrogen bonds, involving both btec4− ligands and water molecules, forming a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 19
    Publication Date: 2014-07-03
    Description: In the title complex, [Pd(C16H16NO2)2]·CHCl3, the PdII cation lies on an inversion center. One Cl atom of the CHCl3 solvent molecule lies on a twofold axis and the C—H group is disordered with equal occupancies about this axis with the other Cl atom in a general position with full occupancy. The PdII cation is four-coordinate and adopts a square-planar geometry via coordination of the imine N and phenolic O atoms of the two bidentate Schiff base anions. The N and O atoms of these ligands are mutually trans. The plane of the benzene ring makes a dihedral angle of 73.52 (10)° with that of the methoxyphenolate ring. In the crystal, molecules of the PdII complex are arranged into sheets parallel to the ac plane, and the chloroform solvent molecules are located in the interstitial areas between the complex molecules. Weak intermolecular C—H...O and C—H...π interactions stabilize the packing.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 20
    Publication Date: 2014-07-03
    Description: The title compound, C21H14O3, crystallizes with eight independent molecules (A–H) in the asymmetric unit which are arranged in four groups of two molecules each (AB, CD, EF and GH). In each molecule, the pyran-2-one ring is planar (r.m.s. deviations vary from 0.001 to 0.017 Å), while the pyran ring has a screw-boat conformation. In the crystal, molecules stack in two columns, along the [10-1] direction, composed of molecules C, B, E and G, and D, A, F and H. Molecules A and F are linked via C—H...O hydrogen bonds. In addition, there are a number of C—H...π contacts present involving all of the molecules. These interactions result in the formation of a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 21
    Publication Date: 2014-07-03
    Description: In the title compound, C16H19NO3, the pyrrolidine ring is in a twist conformation. The dihedral angle between the dihydrofuran ring [maximum deviation = 0.0016 (11) Å] and the phenyl ring is 47.22 (8)°. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming helical chains along the b-axis direction. The chains are further linked by C—H...π interactions to constitute a three-dimensional architecture.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 22
    Publication Date: 2014-07-03
    Description: The β-lactam ring of the title compound, C23H18Cl2N2O5, is nearly planar [maximum deviation = 0.019 (2) Å for the N atom] and its mean plane makes dihedral angles of 56.86 (15), 68.83 (15) and 83.75 (15)° with the dichloro-, nitro- and methoxy-substituted benzene rings, respectively. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with R22(10) loops. The dimers are linked by further C—H...O hydrogen bonds, forming sheets lying parallel to (001). The molecular packing is further stabilized by C—H...π interactions.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 23
    Publication Date: 2014-07-03
    Description: In the title compound, C26H27N3O5, the β-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.011 (3) Å]. The mean plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the naphthalene ring system form dihedral angles of 72.85 (17), 87.46 (15) and 65.96 (11)°, respectively, with the β-lactam ring. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming inversion dimers with R22(8).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 24
    Publication Date: 2014-07-03
    Description: The title compound, C14H28N2O5S, was synthesized by the reaction of 2-[(methylsulfanyl)methyl]oxirane with di-tert-butyl oxalate in hydrazine hydrate. In the crystal, molecules are linked by N—H...O and O—H...O hydrogen bonds into supramolecular chains propagating along the b-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 25
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-03
    Description: The title compound, C9H7FO, crystallizes with two independent molecules in the asymmetric unit, in which corresponding bond lengths are the same within experimental error. The five-membered ring in each molecule is almost planar, with r.m.s. deviations of 0.016 and 0.029 Å. In the crystal, molecules form sheets parallel to (1 0 0) via C—H...O and C—H...F interactions with F...F contacts [3.1788 (16) and 3.2490 (16) Å] between the sheets.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 26
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-03
    Description: The title compound, C15H13NOS, is a chiral molecule crystallized as a racemate, with two molecules in the asymmetric unit. In each of the molecules, the five-membered thiazine ring has an envelope conformation, with the S atom forming the flap. In one molecule, the angle between the two phenyl-ring planes is 82.77 (7)°, while in the other it is 89.12 (6)°. In the crystal, molecules are linked into chains along the b-axis direction by C—H...O hydrogen bonds.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 27
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-03
    Description: The title compound, C29H44O2, was formed by treatment of 11-oxooleanolic acid under strong alkaline conditions. The absolute structure of the chiral molecules could not be determined reliably from the diffraction data, but is known from other triterpenes. The asymmetric unit consists of two molecules, 1 and 2. In both molecules, rings A and B show chair conformations. The other rings show mixed forms between envelope and half-chair conformations with atoms in positions 8, 15 and 21 forming the flaps in rings C, D and E, respectively. Rings D and E of molecule 2 are disordered over two orientations, with occupancies of 0.557 (4) and 0.443 (4), which differ in the direction of the flap in ring E. In the crystal, molecules 1, as well as the molecules 2, are linked by O—H...O hydrogen bonds, forming chains parallel to the b axis.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 28
    Publication Date: 2014-07-03
    Description: In the title chromone-tethered benzohydrazide derivative, C21H20N2O7·H2O, the atoms of the 4H-chromen-4-one segment are essentially coplanar (r.m.s. deviation = 0.0073 Å) with the largest deviation from the mean plane [0.012 (3) Å] being found for the benzene C atom. The dihedral angles between the chromone segment and the hydrazide plane and between the chromone segment and the benzene ring of the trimethoxybenzene unit are 24.67 (9) and 41.28 (8) Å, respectively. The molecule is connected to the solvent water molecule by O—H...O hydrogen bonds and weak C—H...O interactions. Additional N—H...O interactions are observed and together they link the molecules into chains forming a two-dimensional network along (011).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 29
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-03
    Description: In the title compound, C10H5ClO3, a chlorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation = 0.0592 Å for all non-H atoms), with the largest deviation from the least-squares plane [0.1792 (19) Å] being for the chromone-ring carbonyl O atom. In the crystal, molecules are linked through C—H...O hydrogen bonds to form tetrads, which are assembled by stacking interactions [centroid–centroid distance between the pyran rings = 3.823 (3) Å] and van der Waals contacts between the Cl atoms [Cl...Cl = 3.4483 (16) Å and C—Cl...Cl = 171.73 (7)°] into a three-dimensional architecture.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 30
    Publication Date: 2014-07-03
    Description: The complete molecule of the title compound, C26H20N2O2, is generated by a crystallographic twofold axis. The torsion angle between the terminal and central benzene rings is −32.5 (2)°. The torsion angle along the inner helical rim of the molecule is −18.8 (2)° with each other. The C...C distance between the terminal rings is 3.016 (2) Å. In the crystal, weak C—H...N hydrogen bonds are observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 31
    Publication Date: 2014-07-03
    Description: The title compound, [Fe(C7H9N2)2], crystallizes with two crystallographically independent molecules in the unit cell. These represent the chiral atropoisomers distinguished by the mutual arrangement of the two acetyl–hydrazone groups with a cis conformation of the C=N bonds. The two cyclopentadienyl (Cp) rings are planar and nearly parallel, the tilt between the two rings being 3.16 (16)° [4.40 (18)° for the second independent molecule]. The conformation of the Cp rings is close to eclipsed, the twist angle being 0.1 (2)° [3.3 (2)°]. The two acetyl–hydrazone substituents are also planar and are inclined at 13.99 (15)/9.17 (16)° [6.83 (17)/14.59 (15)°] relative to the Cp rings. The Fe—C bond lengths range from 2.035 (3) to 2.065 (2) Å, with an average of 2.050 (3) Å [2.036 (3) to 2.069 (2), average 2.046 (3) Å], which agrees well with those reported for most ferrocene derivatives. In the crystal, the molecules form dimers via two strong N—H...N hydrogen bonds. The dimers are linked into a three-dimensional framework by weak N—H...N hydrogen bonds.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 32
    Publication Date: 2014-07-12
    Description: In the title compound, [Fe(C44H24Cl4N4)(H2O)2](SO3CF3)·C8H8O3·2H2O, the FeIII cation is chelated by the four N atoms of the deprotonated tetrakis(4-chlorotetraphenyl)porphyrin (TClPP) and further coordinated by two water molecules in a distorted octahedral geometry. In the crystal, the cations, anions, 4-hydroxy-3-methoxybenzaldehyde and water molecules of crystallization are linked by classical O—H...O hydrogen bonds and weak C—H...O and C—H...Cl hydrogen bonds into a three-dimensional supramolecular architecture. The crystal packing is further stabilized by weak C—H...π interactions involving pyrrole and benzene rings. π–π stacking between parallel benzene rings of adjacent 4-hydroxy-3-methoxybenzaldehyde molecules is also observed, the centroid–centroid distance being 3.8003 (13) Å. The three F atoms of the anion are disordered over two sets of sites, with a refined occupancy ratio 0.527 (12):0.473 (12). The O atom of one water molecule of crystallization is also disordered over two positions in an occupancy ratio of 0.68 (5):0.32 (5).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 33
    Publication Date: 2014-07-12
    Description: The asymmetric unit of the title compound, {[CaPd{CH3OHC(PO3)2}(H2O)5]·5/3H2O}n, consists of one half of the complex [Pd{CH3OHC(PO3)2}]2− anion (point group symmetry m..), one Ca2+ cation [site symmetry (.2.)] that is surrounded by three water molecules (one of which is on the same rotation axis) and by three disordered lattice water molecules. The anions form a trinuclear metallocycle around a crystallographic threefold rotation axis. The cations are related by a twofold rotation axis to form a [Ca2(H2O)10]2+ dimer. The slightly distorted square-planar coordination environment of the PdII atoms in the complex anions is formed by O atoms of the bidentate chelating phosphonate groups of the 1-hydroxyethylidene-1,1-diphosphonate ligands. In the crystal, cations are bound to anions through —Ca—O—P—O— bonds, as well as through O—H...O hydrogen bonds, resulting in a three-dimensional polymer. The structure is completed by five disordered solvent molecules localized in cavities within the framework.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 34
    Publication Date: 2014-07-12
    Description: The asymmetric unit of the title compound, [Ru3(C19H17P)(C25H22P2)(CO)9], consists of two independent molecules. The bis(diphenylphosphanyl)methane ligand bridges an Ru—Ru bond and the benzyldiphenylphosphane ligand binds to the third Ru atom. The Ru—Ru bond cis to the benzyldiphenylphosphane ligand is the longest of the three Ru—Ru bonds in both molecules. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to the ac plane. C—H...π contacts further stabilize the crystal packing.
    Keywords: crystal structure
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  • 35
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: In, K+·SO3–p-C6H4–N3−, the conformation angle of the azido group with respect to the benzene ring is 19.1 (3)°, so that the anion is chiral within the crystal structure. In addition, the crystal structure is also chiral (Sohncke space group). The potassium ion is coordinated by three closer O atoms from three different sulfonyl groups [K...O 2.6486 (17) to 2.7787 (17) Å], three more distant O atoms [K...O 2.959 (2) to 3.206 (2) Å] and three N atoms at 3.073 (2) to 3.268 (2) Å. The anions are packed into layers perpendicular to b, only O and N atoms being at the surface of the layers. The K+ ions are located between the layers.
    Keywords: crystal structure
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  • 36
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: The title compound, C13H10BrNO, is essentially planar (r.m.s. deviation = 0.026 Å) and the dihedral angle between the planes of the two aryl rings is 1.5 (3)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring.
    Keywords: crystal structure
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  • 37
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: In the title hydrated molecular salt, C3H8N+·C2HO4−·0.5H2O, the water O atom lies on a crystallographic twofold axis. The C=C—C—N torsion angle in the cation is 2.8 (3)° and the dihedral angle between the CO2 and CO2H planes in the anion is 1.0 (4)°. In the crystal, the hydrogen oxalate ions are linked by O—H...O hydrogen bonds, generating [010] chains. The allylammonium cations bond to the chains through N—H...O and N—H...(O,O) hydrogen bonds. The water molecule accepts two N—H...O hydrogen bonds and makes two O—H...O hydrogen bonds. Together, the hydrogen bonds generate (100) sheets.
    Keywords: crystal structure
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  • 38
    Publication Date: 2014-07-12
    Description: In the title compound, C18H17ClO, the dihedral angle between the benzene rings is 53.5 (1)°. The mean plane of the prop-2-en-1-one group is twisted by 24.5 (8) and 33.5 (3)° from the chloro- and propanyl-substituted rings, respectively.
    Keywords: crystal structure
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  • 39
    Publication Date: 2014-07-12
    Description: In the title molecular salt, C4H6ClN4+·C5H7O4−, the cation is essentially planar, with a maximum deviation of 0.037 (1) Å for all non-H atoms. The anions are self-assembled through O—H...O hydrogen bonds, forming a supramolecular zigzag chain with graph-set notation C(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms of the anion via a pair of N—H...O hydrogen bonds with an R22(8) ring motif. This motif further self-organizes through N—H...O and O—H...O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notation R32(8), R22(8), R42(8), R22(8) and R32(8). In addition, another type of R22(8) motif is formed by inversion-related pyrimidinium cations via N—H...N hydrogen bonds, forming a two-dimensional network parallel to (101).
    Keywords: crystal structure
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  • 40
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: In the title compound, C22H19NO3S, the terminal phenyl and methylphenyl rings are twisted by 37.35 (12) and 49.08 (13)°, respectively, to the central benzene ring. In the crystal, molecules are linked by classical N—H...O hydrogen bonds and weak C—H...O hydrogen bonds into a three-dimensional supramolecular network.
    Keywords: crystal structure
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  • 41
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: The title compound, 8,18-dithia-2,6-diaza-13(1,4)-piperidina-1(1,2),4(1,3),7(1,2)-tribenzenaoctadecaphane-10,15-diyne-3,6-dione, C32H30N4O2S2, is composed of a relatively planar bis(2-mercaptophenyl)isophthalamide unit linked to a bridging 1,4-di(but-2-yn-1-yl)piperazine unit, forming a macrocycle. The isophthalamide ring is inclined to the outer mercaptophenyl rings by 8.18 (11) and 5.59 (10)°, while these two rings are inclined to one another by 9.10 (12)°. The piperazine ring adopts a chair conformation. There are two intramolecular N—H...S hydrogen bonds generating S(5) ring motifs. In the crystal, molecules are linked via C—H...S and C—H...O hydrogen bonds, forming slabs lying parallel to (001). An O atom in the isophthalamide group is disordered over two positions with an occupancy ratio of 0.41 (6):0.59 (6).
    Keywords: crystal structure
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  • 42
    Publication Date: 2014-07-12
    Description: The title compound, C27H34O2, was hemisynthesized through direct benzoylation of the naturally occurring meroterpene totarol. The central fused six-membered ring has a half-chair conformation, whereas the terminal six-membered ring displays a chair conformation. The dihedral angle between the fused benzene ring and the benzoyl benzene ring is 73.05 (14)°. The S,S chirality of the molecule is consistent with the synthetic pathway, and confirmed by the refinement of the Flack parameter.
    Keywords: crystal structure
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  • 43
    Publication Date: 2014-07-12
    Description: The title compound, C21H18N2O4, crystallizes with two independent molecules (A and B) in the asymmetric unit. In both molecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitrobenzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.72 (15) and 82.69 (15)°, respectively, in molecule A, and 85.79 (15) and 87.72 (15)°, respectively, in molecule B. The main difference in the conformation of the two molecules concerns the dihedral angle between the nitrobenzyl ring and the phenyl ring, viz. 79.67 (18) in molecule A and 71.13 (18)° in molecule B. In the crystal, the A and B molecules are linked by an O—H...O hydrogen bond. These units are then linked via C—H...O hydrogen bonds, forming sheets lying parallel to (010). Further C—H...O hydrogen bonds link the sheets to form a three-dimensional network. There are also O—H...π and C—H...π interactions present, reinforcing the three-dimensional structure.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 44
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-12
    Description: The title compound, C16H8Cl4O2, crystallizes with two independent molecules in the asymmetric unit. Both molecules have a Z conformation around the central double bond and they show significantly different C—C—C—O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl...O [3.003 (5) and 3.246 (4) Å] and Cl...Cl [3.452 (2) Å] contacts and aromatic C—H...Cl and C—H...O interactions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π–π stacking interactions between aromatic units of the two independent molecules, with a centroid–centroid distance of 3.9264 (6) Å.
    Keywords: crystal structure
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  • 45
    Publication Date: 2014-06-27
    Description: In the title compound, [Fe(C6H12NO5)2], the FeII ion lies on an inversion center and is coordinated by two N atoms and four O atoms from two tridentate N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine ligands, forming a slightly distorted octahedral coordination environment. In the crystal, O—H...O, O—H...N and weak C—H...O hydrogen bonds link molecules, forming a three-dimensional network.
    Keywords: crystal structure
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  • 46
    Publication Date: 2014-06-27
    Description: In the title compound, C12H13N3O, the morpholine ring adopts a chair conformation and its mean plane is inclined to that of the benzene ring by 16.78 (12)°. The N—N=C—C bridge, which has an E conformation, has a torsion angle of 173.80 (19)°. In the crystal, molecules stack along the a axis but there are no significant intermolecular interactions present.
    Keywords: crystal structure
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  • 47
    Publication Date: 2014-06-27
    Description: The title compound, C16H14N4, is non-planar with dihedral angles between the planes of the imidazole and phenylenediamine rings of 30.66 (4)° and between the planes of the phenylenediamine and N-phenyl rings of 56.63 (7)°. In the crystal, molecules are connected by N—H...N hydrogen bonds, generating a chain extending along the b-axis direction. The crystal structure is also stabilized by C—H...π interactions between N-phenyl and imidazole rings and slipped π–π stacking interactions between imidazole rings [centroid–centroid distance = 3.516 (4) Å] giving an overall two-dimensional layered structure lying parallel to (010).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 48
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C17H15BrO2S, the dihedral angle between the plane of the benzofuran ring system [r.m.s. deviation = 0.004 (3) Å] and that of the 4-methylphenyl ring is 0.9 (2)°. In the crystal, molecules are linked by C—H...O, C—H...π and Br...π [3.636 (2) Å] interactions, and by π–π interactions between the 4-methylphenyl and furan rings of neighbouring molecules [centroid–centroid distance = 3.650 (2) Å], forming a three-dimensional network.
    Keywords: crystal structure
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  • 49
    Publication Date: 2014-06-27
    Description: The structure of the title compound, C16H14O2, features a dihedral angle of 54.4 (3)° between the aromatic rings. The allyl group is rotated by 37.4 (4)° relative to the adjacent benzene ring. The crystal packing is characterized by numerous C—H...O and C—H...π interactions. Most of these interactions occur in layers along (011). The layers are linked by C—H...π interactions along [100], forming a three-dimensional network.
    Keywords: crystal structure
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  • 50
    Publication Date: 2014-06-27
    Description: The asymmetric unit of the title compound, C11H9Br2N3O, contains two crystallographically independent molecules with similar geometries; the Br—C—C=O torsion angles are 1.2 (4) and −2.8 (4)°, and the benzene and triazole rings are inclined o one another by 51.90 (16) and 51.88 (16)°. The two molecules are related by a pseudo-screw 21 axis directed along [100]. In the crystal, molecules are linked into a three-dimensional network by weak C—H...O and C—H...N hydrogen bonds and secondary Br...Br [3.5991 (8) and 3.6503 (9) Å] interactions.
    Keywords: crystal structure
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  • 51
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C15H10F2O2S, the dihedral angle between the plane of the benzofuran ring system (r.m.s. deviation = 0.015 Å) and that of the 2-fluorophenyl ring is 28.53 (6)°. In the crystal, molecules are linked by C—H...O and C—H...F hydrogen bonds, and by π–π interactions between the furan and benzene rings of neighbouring molecules [centroid–centroid distance = 3.625 (2) Å], forming a three-dimensional network.
    Keywords: crystal structure
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  • 52
    Publication Date: 2014-06-27
    Description: In the title coordination polymer, [MnCl2(C7H5NS)2]n, the MnII ion is located on the intersection of a twofold rotation axis and a mirror plane and adopts an octahedral coordination geometry defined by two mutually trans N atoms from benzothiazole ligands which occupy the axial positions, and four Cl atoms which form the equatorial sites. The MnII ions are connected by two bridging Cl atoms, forming chains parallel to the c axis. The crystal packing can be descibed as alternating layers parallel to (001) featuring π–π stacking interactions with a centroid–centroid distance of 3.6029 (15) Å.
    Keywords: crystal structure
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  • 53
    Publication Date: 2014-06-27
    Description: The asymmetric unit of the title compound, [Re(C12H8N2)(C12H12N2)(CO)3]PF6.·CH3CN, contains one cation, one hexafluoridophosphate anion and one acetonitrile solvent molecule. The ReI ion is coordinated by two N atoms from the 1,10-phenanthroline ligand and one N atom from the 1,2-bis(pyridin-4-yl)ethane ligand [mean Re—N = 2.191 (15) Å] and by three carbonyl ligands [mean Re—C = 1.926 (3) Å] in a distorted octahedral geometry. The electrostatic forces and weak C—H...F(O) hydrogen bonds pack cations and anions into the crystal with voids of 82 Å3, which are filled by solvent molecules. The crystal packing exhibits short intermolecular O...O distance of 2.795 (5) Å between two cations related by inversion.
    Keywords: crystal structure
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  • 54
    Publication Date: 2014-07-24
    Description: The complex molecule of the title compound, [Rh2{N(C6H5)COCH3}4(NCC7H7)], has crystallographically-imposed mirror symmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridge are 0.75 (7) and 1.99 (9)°. The axial nitrile ligand completes the distorted octahedral coordination sphere of one RhII atom and shows a nonlinear coordination, with an Rh—N—C bond angle of 162.8 (5)°; the N—C bond length is 1.154 (7) Å.
    Keywords: crystal structure
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  • 55
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-07-24
    Description: In the title compound, C3H8O4S2, the two central S—C(H2) bond lengths are almost identical [1.781 (2) and 1.789 (2) Å]. In the crystal, each molecule utilizes CH2 and CH3 bonds to form weak C—H...O hydrogen bonds to six other molecules, thus linking molecules into a three-dimensional network.
    Keywords: crystal structure
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  • 56
    Publication Date: 2014-07-24
    Description: In the title compound, C17H18N4O4, the dihedral angle between the benzene ring and 2,4-dihydropyrano[2,3-c]pyrazole ring system is 89.41 (7)°. The pyran moiety adopts a strongly flattened boat conformation. In the crystal, molecules are linked by N—H...N, N—H...O, C—H...N and C—H...O hydrogen bonds into an infinite two-dimensional network parallel to (110). There are π–π interactions between the pyrazole rings in neighbouring layers [centroid–centroid distance = 3.621 (1) Å].
    Keywords: crystal structure
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  • 57
    Publication Date: 2014-07-24
    Description: The title compound, C21H24N4O2, is a potent serotonin 5-HT2 and α1-adrenoceptor antagonist. The n-propyl chain links the quinazolinedione heterocycle and the phenylpiperazine group in which the benzene ring is equatorially located and the piperazine ring has the expected chair conformation. The dihedral angle between the planes of the benzene ring and the quinazolinedione ring system is 74.1 (1)°. In the crystal, molecules form centrosymmetric dimers through R22(8) hydrogen-bonded rings involving the amine and one carbonyl group of the quinazolinedione moiety. These dimers are extended into chains extending along the a-axis direction through expanded centrosymmetric cyclic C—H...O associations involving the second carbonyl group, giving R22(20) and R12(7) motifs.
    Keywords: crystal structure
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  • 58
    Publication Date: 2014-07-24
    Description: In the title compound, (C9H8N)2[ZnCl4]·2H2O, the tetrachloridozincate ion is located on a twofold rotation axis with the Zn atom on a special position. The crystal packing is stabilized by N—H...O and O—H...Cl interactions.
    Keywords: crystal structure
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  • 59
    Publication Date: 2014-07-24
    Description: In the title compound, C15H12N2S, the methylthioquinazoline group is planar with the methyl C displaced by only 0.116 (3) Å from the plane of the quinazoline moiety. The dihedral angle between the phenyl ring and the quinazoline ring system is 13.95 (5)°. In the crystal, each molecule is linked by π–π stacking between to two adjacent inversion-related molecules. On one side, the inverted quinazoline groups interact with a centroid–centroid distance of 3.7105 (9) Å. On the other side, the quinazoline group interacts with the pyrimidine and phenyl rings of the second neighbour with centroid–centroid distances of 3.5287 (8) and 3.8601 (9) Å, respectively.
    Keywords: crystal structure
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  • 60
    Publication Date: 2014-07-27
    Description: The title compound, C11H11BrN4OS, crystallized as a racemic twin with two symmetry-independent molecules in the asymmetric unit. The dihedral angles between the benzene and triazole rings of the two independent molecules are 56.41 (18) and 54.48 (18)°. An intramolecular O—H...N hydrogen bond occurs in each molecule. In the crystal, pairs of symmetry-independent molecules are linked by pairs of almost linear N—H...S hydrogen bonds, forming cyclic dimers characterized by an R22(8) motif. There are weak π–π interactions between the benzene rings of symmetry-independent molecules, with a centroid–centroid distance of 3.874 (3) Å.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 61
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-08-01
    Description: In the title compound, C21H23NO2, the hexyl group adopts an extended conformation, the six C atoms are nearly coplanar [maximum deviation = 0.082 (3) Å] and their mean plane is approximately perpendicular to the carbazole ring system, with a dihedral angle of 78.91 (15)°. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming inversion dimers; π–π stacking between carbazole ring systems of adjacent dimers further links the dimers into supramolecular chains propagating along the b-axis direction [centroid-to-centroid distances = 3.868 (2) and 3.929 (2) Å].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 62
    Publication Date: 2014-06-27
    Description: The title salt, Na[CrF2(C5H5N)4]2[ZnCl4]ClO4, consists of two cationic CrIII complexes, an Na+ cation, one [ZnCl4]2− anion and one ClO4− anion. The CrIII atoms are coordinated by four pyridine (py) N atoms and two F atoms in a trans arrangement, displaying a distorted octahedral geometry. The mean Cr—N(py) and Cr—F bond lengths are 2.086 (8) and 1.864 (14) Å, respectively. The [ZnCl4]2− anion has a distorted tetrahedral geometry. The most notable feature of the crystal packing is the formation of weak pyridine–perchlorate C—H...O hydrogen bonds, resulting in supramolecular chains along the b-axis direction. The perchlorate anion was disordered over two sets of sites in a 0.868 (3):0.132 (3) ratio.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 63
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    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C11H7ClO3, a chlorinated and methylated 3-formylchromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0670 Å), with the largest deviation from the least-squares plane [0.2349 (17) Å] being for the pyran carbonyl O atom. In the crystal, molecules are linked through π–π stacking interactions along the a axis [centroid–centroid distance between the pyran rings = 3.824 (6) Å] and two stacks are connected by type I halogen–halogen interactions between the Cl atoms [Cl...Cl = 3.397 (3) Å].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 64
    Publication Date: 2014-06-27
    Description: In the title compound, C27H29BrN4O, benzimidazole ring system and the amide moiety are planar [r.m.s. deviations = 0.016 (2) and 0.017 (1) Å, respectively]. The molecule adopts a conformation in which the amide linkage is almost perpendicular to the central ring [dihedral angle = 85.79 (8)°], while the benzimidazole ring system makes a dihedral angle of 70.26 (11)° with the central ring. In the crystal, the molecules form dimers through N—H...O hydrogen bonds and C—H...O interactions. These dimers are further linked into zigzag ribbons along [201] by weak C—H...Br interactions. As a result of the bulky nature of the molecule, as evidenced by the large dihedral angles between rings, there is little evidence for any π–π interactions.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 65
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C15H10Br2, each molecule is situated on special postion mm, so the asymmetric unit contains one-quater of a molecule. The 2,7-dibromo-9H-fluorene fragment and three spirocyclopropane C atoms lie on different planes, which are perpendicular to each other. In the crystal, π–π interactions between aromatic rings [intercentroid distance = 3.699 (3) Å] pack the molecules into stacks extending in [001].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 66
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C18H17FO2S, the dihedral angle between the plane of the benzofuran ring system (r.m.s. deviation = 0.013 Å) and that of the 4-fluorophenyl ring is 74.30 (5)°. In the crystal, weak C—H...O and C—H...F hydrogen bonds link the molecules into columns extending in direction [100].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 67
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C10H14Br4O5, synthesized from the methoxy Schiff base N-(pyridin-2-ylmethyl)methoxyaniline and molecular bromine, the cyclohexanone ring has a chair conformation with one of the four methoxy groups equatorially orientated with respect to the carbonyl group and the others axially orientated. The C—Br bond lengthsvary from 1.942 (4) to1.964 (4) Å. In the crystal, weak C—H...Ocarbonyl hydrogen-bonding interactions generate chains extending along the b-axis direction. Also present in the structure are two short intermolecular Br...Omethoxy interactions [3.020 (3) and 3.073 (4) Å].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 68
    Publication Date: 2014-06-27
    Description: In the title compound, alternatively called α-hydroxy-γ-alkylidenebutenolide, C12H16O3, two independent molecules (A and B) crystallize in the asymmetric unit in each of which the 5,6-dihydrobenzo ring has an envelope conformation. The torsion angle along the butadiene chain in the γ-alkylidenebutenolide core is −177.9 (2)° for molecule A and 179.9 (2)° for molecule B. In the crystal, O—H...O hydrogen bonds between hydroxyl and carbonyl groups of adjacent independent molecules form dimers with R22(10) loops.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 69
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: The asymmetric unit of the title compound, (C3H5N2S)2[SnCl6], contains one cation in a general position and one-half of the dianion situated on an inversion center. The geometry of the [SnCl6]2− dianion is almost regular octahedral. In the crystal, weak N—H...Cl and N—H...S hydrogen bonds and electrostatic forces link cations and anions into a three-dimensional framework.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 70
    Publication Date: 2014-06-27
    Description: In the title compound, [Sn(CH3)2(C18H13N3O2)], the SnIV ion is coordinated by one N and two O atoms from the tridentate 4-amino-N′-[(2-oxidonaphthalen-1-yl)methylidene]benzohydrazidate(2−) ligand and two C atoms from methyl ligands in a distorted trigonal–bipyramidal geometry. The dihedral angle between the naphthalene ring system and the benzene ring is 19.2 (2)°. In the crystal, weak N—H...O hydrogen bonds link the molecules into zigzag chains along [010].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 71
    Publication Date: 2014-06-27
    Description: The title compound, [Ru(CO3)(η6-C6H6){(C6H11)2P(CH2C10H7)}]·3CHCl3, was synthesized by carbonation of [RuCl2(η6-C6H6){(C6H11)2P(CH2C10H7)}] with NaHCO3 in methanol at room temperature. The RuII atom is surrounded by a benzene ligand, a chelating carbonate group and a phosphane ligand in a piano-stool configuration. The crystal packing is consolidated by C—H...O and C—H...Cl hydrogen-bonding interactions between adjacent metal complexes and between the complexes and the solvent molecules. The asymmetric unit contains one metal complex and three chloroform solvent molecules of which only one was modelled. The estimated diffraction contributions of the other two strongly disordered chloroform solvent molecules were substracted from the observed diffraction data using the SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148–155].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 72
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title molecule, C12H11NO2S, the dioxane-type ring adopts a half-chair conformation. The thiophene ring forms a dihedral angle of 12.53 (6)° with the benzene ring. In the crystal, N—H...O, hydrogen bonds link molecules, forming chains along the c-axis direction. A weak intramolecular C—H...O hydrogen bond is observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 73
    Publication Date: 2014-06-27
    Description: In the title compound, C14H13N5OS, the dihedral angle between the fused ring system (r.m.s. deviation = 0.028 Å) and the phenyl ring is 48.24 (4)°. The molecule features both an intramolecular N—H...O and an N—H...N hydrogen bond. In the crystal, molecules are linked by N—H...O and N—H...N hydrogen bonds, generating a three-dimensional network. A weak N—H...π interaction is also observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 74
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: The title compound, C8H9ClO, packs with two independent molecules in the asymmetric unit, without significant differences in corresponding bond lengths and angles, with the ethyl group in each oriented nearly perpendicular to the aromatic ring having ring-to-side chain torsion angles of 81.14 (18) and −81.06 (19)°. In the crystal, molecules form an O—H...O hydrogen-bonded chain extending along the b-axis direction, through the phenol groups in which the H atoms are disordered. These chains pack together in the solid state, giving a sheet lying parallel to (001), via an offset face-to-face π-stacking interaction characterized by a centroid–centroid distance of 3.580 (1) Å, together with a short intermolecular Cl...Cl contact [3.412 (1) Å].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 75
    Publication Date: 2014-06-27
    Description: In the title compound, C22H19Cl2NO3, the central six-membered ring is in a twist-boat conformation. The two aryl groups are in equatorial positions, trans to each other and with a dihedral angle of 77.50 (2)° between them. One of the least hindered –CH2– groups and one of the aryl-substituted C atoms, with its axial H atom, are in the flagpole positions. The ethoxycarbonyl group is in an equatorial position and is cis to the second aryl group. In the crystal, molecules are linked via weak C—H...O hydrogen bonds, forming chains along [010].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 76
    Publication Date: 2014-06-27
    Description: In the title molecule, C22H18O, the o-tolyl ring is connected through a conjugated double bond. The molecule adopts an E conformation and the C—C=C—C torsion angle is 178.77 (13)°. The overall conformation may be described by the values of dihedral angles between the different planes. The terminal rings are twisted by an angle of 54.75 (8)°, while the biphenyl part is not planar, the dihedral angle between the planes of the rings being 40.65 (8)°. The dihedral angle between the benzene rings is 14.10 (7)°. There are three weak C—H...π interactions found in the crystal structure. No classic hydrogen bonds are observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 77
    Publication Date: 2014-06-27
    Description: The title compound, C23H32N2OS, is a thiourea-based insecticide. The dihedral angle between the phenyl ring and the diisopropyl benzene ring plane is 73.18 (6)°, while that between the plane of the thiourea group and the diisopropyl benzene ring is 86.00 (5)°. Disorder was modelled for the S atom and the two methyl C atoms of the isopropyl group over two sets of sites with an occupancy ratio of 0.742 (4):0.258 (4). In the crystal, N—H...S hydrogen bonds link adjacent molecules, forming R22(8) inversion dimers that pack into chains along the b-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 78
    Publication Date: 2014-06-27
    Description: In the title compound, C22H18BrN5O4, the central six-membered ring, derived from 1,4-dihydropyridine, adopts a distorted boat conformation with a puckering amplitude of 0.197 (3) Å, the imidazole ring adopts a twisted conformation with a puckering amplitude of 0.113 (3) Å, and the oxindole moiety is planar with an r.m.s. deviation of 0.0125 Å. Two intramolecular N—H...O hydrogen bonds are formed, each closing an S(6) loop. In the crystal, strong N—H...O hydrogen bonds lead to the formation of zigzag chains along the c axis. These are consolidated in the three-dimensional crystal packing by weak N—H...O hydrogen bonding, as well as by C—H...O, C—H...Br and C—H...π interactions. A small region of electron density well removed from the main molecule was removed with the SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148–155] following unsuccessful attempts to model it as a plausible solvent molecule. The unit-cell characteristics do not take into account this feature of the structure.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 79
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the crystal structure of the title compound, C22H13Br2N3, the two bromophenyl rings are rotated out of the plane of the central benzylidene ring by 68.7 (1) and 69.3 (1)°. Both cyano substituents are located nearly in the plane of the benzylidene ring, with the mean plane of the methylmalononitrile group being inclined to this ring by 5.8 (1)°. In the crystal, the molecules are linked by weak C—H...N hydrogen bonds into layers parallel to the bc plane.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 80
    facet.materialart.
    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the title compound, C10H4ClFO3, a chlorinated and fluorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. = 0.0336 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.062 (2) Å] being for a benzene-ring C atom. In the crystal, molecules are linked through stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.958 (3) Å and interplanar distance = 3.259 (3) Å], C—H...O hydrogen bonds, and short C...O contacts [2.879 (3) Å]. Unsymmetrical halogen–halogen interactions between the Cl and F atoms [Cl...F = 3.049 (3) Å, C—Cl...F = 148.10 (9)° and C—F...Cl = 162.06 (13)°] are also formed, giving a meandering two-dimensional network along the a axis.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 81
    Publication Date: 2014-06-27
    Description: The asymmetric unit of the title compound, C10H17N3S, consists of three symmetry-independent molecules with distinctly different conformations, as indicated for example by the C—N—C—C torsion angles of −155.9 (3), 89.9 (3) and 81.1 (4)° along the bond between thiourea and allyl units. In the crystal, molecules are connected via N—H...N and N—H...S hydrogen bonds into chains extending along [110] that are further associated through C—H...N interactions into layers parallel to (001). The allyl group in one of the independent molecules is disordered over two sets of sites with an occupancy ratio of 0.853 (6):0.147 (6).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 82
    Publication Date: 2014-06-27
    Description: In the title compound, C14H12ClN5, the dihydropyridine ring adopts a shallow boat conformation. The dihedral angle between the plane of this ring and that of the chlorobenzene ring is 69.15 (15)°. In the crystal, molecules are linked by N—H...N and N—H...Cl hydrogen bonds, generating (001) sheets.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 83
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    Unknown
    International Union of Crystallography (IUC)
    Publication Date: 2014-06-27
    Description: In the crystal of the title molecular salt, C7H7N2+·ClO4−, the components are linked by C—H...O and C—H...N interactions, generating zigzag chains running parallel to [100].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 84
    Publication Date: 2014-06-27
    Description: In the title compound, C12H15N3S, the molecule deviates slightly from planarity, with a maximum deviation from the mean plane of the non-H atoms of 0.2756 (6) Å for the S atom and a torsion angle for the N—N—C—N fragment of −7.04 (16)°. In the crystal, molecules are linked by N—H...S hydrogen-bond interactions, forming centrosymmetric dimers. Additionally, one weak intramolecular N—H...N hydrogen-bond interaction is observed. The crystal packing shows a herringbone arrangement viewed along the c axis.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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