Information card for entry 2216877

Structure parameters

• Chemical name: 1-(2-Nitrophenyl)-3-phenylthiourea
• Formula: C13 H11 N3 O2 S
• Calculated formula: C13 H11 N3 O2 S
• SMILES: S=C(Nc1ccccc1)Nc1ccccc1N(=O)=O
• Title of publication: 1-(2-Nitrophenyl)-3-phenylthiourea
• Authors of publication: Yongqi Qin; Fangfang Jian; Mingna Jiang; Xiangyan Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o142 - o142
• a: 7.311 ± 0.0015 Å
• b: 24.113 ± 0.005 Å
• c: 7.432 ± 0.0015 Å
• α: 90°
• β: 90.22 ± 0.03°
• γ: 90°
• Cell volume: 1310.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes