Information card for entry 2004571

Structure parameters

• Chemical name: 1-Cyclohexyl-3-phenyl thiourea
• Formula: C13 H18 N2 S
• Calculated formula: C13 H18 N2 S
• SMILES: S=C(Nc1ccccc1)NC1CCCCC1
• Title of publication: 1-Cyclohexyl-3-phenylthiourea
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Subramanian, K.; Srinivasan, N.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 656 - 658
• a: 12.163 ± 0.001 Å
• b: 11.359 ± 0.001 Å
• c: 10.309 ± 0.002 Å
• α: 90°
• β: 113.58 ± 0.01°
• γ: 90°
• Cell volume: 1305.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.1201
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No