Information card for entry 2231447

Structure parameters

• Chemical name: 1-(Biphenyl-4-ylcarbonyl)-3-(4-nitrophenyl)thiourea
• Formula: C20 H15 N3 O3 S
• Calculated formula: C20 H15 N3 O3 S
• SMILES: S=C(NC(=O)c1ccc(c2ccccc2)cc1)Nc1ccc(N(=O)=O)cc1
• Title of publication: 1-(Biphenyl-4-ylcarbonyl)-3-(4-nitrophenyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Wong, Sze Ting; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2483
• a: 12.154 ± 0.002 Å
• b: 9.4509 ± 0.0018 Å
• c: 17.471 ± 0.003 Å
• α: 90°
• β: 118.133 ± 0.009°
• γ: 90°
• Cell volume: 1769.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes