Information card for entry 2219981

Structure parameters

• Chemical name: 1-(4-Nitrobenzoyl)-3-(4-nitrophenyl)thiourea acetone hemisolvate
• Formula: C15.5 H13 N4 O5.5 S
• Calculated formula: C15.5 H13 N4 O5.5 S
• SMILES: S=C(Nc1ccc(N(=O)=O)cc1)NC(=O)c1ccc(N(=O)=O)cc1.O=C(C)C
• Title of publication: 1-(4-Nitrobenzoyl)-3-(4-nitrophenyl)thiourea acetone hemisolvate
• Authors of publication: Xian, Liang; Cui, Lujuan; Cheng, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2138
• a: 30.828 ± 0.014 Å
• b: 7.534 ± 0.003 Å
• c: 15.224 ± 0.007 Å
• α: 90°
• β: 107.262 ± 0.012°
• γ: 90°
• Cell volume: 3377 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes