Information card for entry 7054399

Structure parameters

• Formula: C10 H9 N3 O3 S
• Calculated formula: C10 H9 N3 O3 S
• SMILES: S=C1NC=CN1c1c(N(=O)=O)cc(OC)cc1
• 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: 13.747 ± 0.005 Å
• b: 12.625 ± 0.004 Å
• c: 13.632 ± 0.005 Å
• α: 90°
• β: 106.496 ± 0.005°
• γ: 90°
• Cell volume: 2268.5 ± 1.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054267
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No