Information card for entry 8103234

Structure parameters

• Common name: 3-(4-Bromobenzoyl)-1,1-diphenylthiourea
• Chemical name: 3-(4-Bromobenzoyl)-1,1-diphenylthiourea
• Formula: C20 H15 Br N2 O S
• Calculated formula: C20 H15 Br N2 O S
• SMILES: Brc1ccc(C(=O)NC(=S)N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Crystal structure of 3-(4-bromobenzoyl)-1,1-diphenylthiourea, C20H15BrN2OS
• Authors of publication: Richard Betz; Thomas Gerber; Bonell Schmitt
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 535
• a: 6.785 ± 0.0005 Å
• b: 9.964 ± 0.0007 Å
• c: 13.426 ± 0.0009 Å
• α: 89.123 ± 0.003°
• β: 79.952 ± 0.003°
• γ: 89.816 ± 0.003°
• Cell volume: 893.65 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No