Information card for entry 2208854

Structure parameters

• Chemical name: N-(4-Chloro-3-nitrophenyl)-N'-(3-nitrobenzoyl)thiourea
• Formula: C14 H9 Cl N4 O5 S
• Calculated formula: C14 H9 Cl N4 O5 S
• SMILES: Clc1ccc(NC(=S)NC(=O)c2cccc(N(=O)=O)c2)cc1N(=O)=O
• Title of publication: <i>N</i>-(4-Chloro-3-nitrophenyl)-<i>N</i>'-(3-nitrobenzoyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Rahim, S. Sarah A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1740 - o1741
• a: 7.7327 ± 0.0014 Å
• b: 7.8617 ± 0.0014 Å
• c: 14.368 ± 0.003 Å
• α: 102.041 ± 0.003°
• β: 94.257 ± 0.003°
• γ: 112.213 ± 0.003°
• Cell volume: 779.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes