Information card for entry 2229965

Structure parameters

• Common name: (±)-1,2-Bis(<i>N</i>'-benzoylthioureido)cyclohexane
• Chemical name: (±)-1-Benzoyl-3-[2-(<i>N</i>'-benzoylthioureido)cyclohexyl]thiourea
• Formula: C22 H24 N4 O2 S2
• Calculated formula: C22 H24 N4 O2 S2
• SMILES: S=C(NC(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1.S=C(NC(=O)c1ccccc1)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1ccccc1
• Title of publication: (±)-1,2-Bis(<i>N</i>'-benzoylthioureido)cyclohexane
• Authors of publication: Jumal, Juliana; Ibrahim, Abdul Razak; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1256
• a: 19.725 ± 0.006 Å
• b: 11.054 ± 0.003 Å
• c: 20.7 ± 0.005 Å
• α: 90°
• β: 91.252 ± 0.009°
• γ: 90°
• Cell volume: 4512 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes