Information card for entry 7054265

Structure parameters

• Formula: C9 H5 Cl3 N2 S
• Calculated formula: C9 H5 Cl3 N2 S
• SMILES: S=C1NC=CN1c1c(Cl)cc(Cl)cc1Cl
• Title of publication: Synthesis and Structural Characterization of 1-Arylimidazole-2-thiones and N,N'-Aryldiethoxyethylthioureas with Electronically Diverse Substituents: A Manifold of Hydrogen Bonding Networks.
• Authors of publication: Palmer, Joshua H.; Parkin, Gerard
• Journal of publication: New journal of chemistry = Nouveau journal de chimie
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 9
• Pages of publication: 4071 - 4082
• a: 7.4408 ± 0.0008 Å
• b: 20.454 ± 0.002 Å
• c: 7.1759 ± 0.0008 Å
• α: 90°
• β: 91.0376 ± 0.0014°
• γ: 90°
• Cell volume: 1092 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No