Information card for entry 2210905

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-3-(4-methylbenzoyl)thiourea
• Formula: C15 H13 Br N2 O S
• Calculated formula: C15 H13 Br N2 O S
• SMILES: Brc1ccc(NC(=S)NC(=O)c2ccc(cc2)C)cc1
• Title of publication: 1-(4-Bromophenyl)-3-(4-methylbenzoyl)thiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5036 - o5037
• a: 4.5281 ± 0.0003 Å
• b: 17.1059 ± 0.0011 Å
• c: 18.4277 ± 0.0012 Å
• α: 90°
• β: 94.263 ± 0.002°
• γ: 90°
• Cell volume: 1423.41 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes