Information card for entry 2209059

Structure parameters

• Chemical name: N-(4-Methylbenzoyl)-N-(4-nitrophenyl)thiourea
• Formula: C15 H13 N3 O3 S
• Calculated formula: C15 H13 N3 O3 S
• SMILES: S=C(NC(=O)c1ccc(cc1)C)Nc1ccc(N(=O)=O)cc1
• Title of publication: <i>N</i>-(4-Methylbenzoyl)-<i>N</i>'-(4-nitrophenyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Hamid, Masrini A.; Ramli, R. N. Hikma R.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2131 - o2132
• a: 12.237 ± 0.003 Å
• b: 6.3181 ± 0.0015 Å
• c: 19.362 ± 0.005 Å
• α: 90°
• β: 101.976 ± 0.004°
• γ: 90°
• Cell volume: 1464.4 ± 0.6 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: 0.064
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes