Information card for entry 2218067

Structure parameters

• Chemical name: 1,2-Bis[<i>N</i>'-(2,2-dimethylpropionyl)thioureido]cyclohexane
• Formula: C18 H32 N4 O2 S2
• Calculated formula: C18 H32 N4 O2 S2
• SMILES: S=C(NC(=O)C(C)(C)C)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)C(C)(C)C.S=C(NC(=O)C(C)(C)C)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)C(C)(C)C
• Title of publication: 1,2-Bis[<i>N</i>'-(2,2-dimethylpropionyl)thioureido]cyclohexane
• Authors of publication: Yusof, M. Sukeri M.; Ayob, Noor Adila C.; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o937
• a: 10.96 ± 0.002 Å
• b: 19.065 ± 0.004 Å
• c: 10.378 ± 0.002 Å
• α: 90°
• β: 96.112 ± 0.004°
• γ: 90°
• Cell volume: 2156.2 ± 0.7 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: 0.0644
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes