Information card for entry 2225760

Structure parameters

• Chemical name: <i>N</i>-Cyclohexyl-<i>N</i>'-(4-nitrobenzoyl)thiourea
• Formula: C14 H17 N3 O3 S
• Calculated formula: C14 H17 N3 O3 S
• SMILES: S=C(NC(=O)c1ccc(N(=O)=O)cc1)NC1CCCCC1
• Title of publication: <i>N</i>-Cyclohexyl-<i>N</i>'-(4-nitrobenzoyl)thiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1031 - o1032
• a: 10.7865 ± 0.0007 Å
• b: 6.9218 ± 0.0004 Å
• c: 20.6788 ± 0.0013 Å
• α: 90°
• β: 101.493 ± 0.001°
• γ: 90°
• Cell volume: 1512.96 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes