Information card for entry 2234794

Structure parameters

• Chemical name: 1-(Biphenyl-4-ylcarbonyl)-3-(2-chloro-4-nitrophenyl)thiourea
• Formula: C20 H14 Cl N3 O3 S
• Calculated formula: C20 H14 Cl N3 O3 S
• SMILES: S=C(NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc(N(=O)=O)cc1Cl
• Title of publication: 1-(Biphenyl-4-ylcarbonyl)-3-(2-chloro-4-nitrophenyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Yamin, Bohari M.; Ngah, Nurziana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1485
• a: 10.889 ± 0.002 Å
• b: 5.4502 ± 0.001 Å
• c: 30.532 ± 0.005 Å
• α: 90°
• β: 99.202 ± 0.004°
• γ: 90°
• Cell volume: 1788.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes