Information card for entry 2209071

Structure parameters

• Chemical name: N-(3,4-dichlorophenyl)-N'-(3-nitrobenzoyl)thiourea
• Formula: C14 H9 Cl2 N3 O3 S
• Calculated formula: C14 H9 Cl2 N3 O3 S
• SMILES: Clc1ccc(NC(=S)NC(=O)c2cccc(N(=O)=O)c2)cc1Cl
• Title of publication: <i>N</i>-(3,4-Dichlorophenyl)-<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: 6
• Pages of publication: o2231 - o2232
• a: 7.1648 ± 0.0015 Å
• b: 8.1522 ± 0.0017 Å
• c: 13.866 ± 0.003 Å
• α: 73.99 ± 0.003°
• β: 81.912 ± 0.003°
• γ: 79.552 ± 0.004°
• Cell volume: 762 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes