Information card for entry 2205400

Structure parameters

• Chemical name: 3-Cyclohexyl-4-(3-methyl-3-phenylcyclobutyl)-1,3-thiazole-2(3H)-thione
• Formula: C20 H25 N S2
• Calculated formula: C20 H25 N S2
• SMILES: S1C=C(N(C1=S)C1CCCCC1)C1CC(c2ccccc2)(C)C1
• Title of publication: 3-Cyclohexyl-4-(3-methyl-3-phenylcyclobutyl)-1,3-thiazole-2(3<i>H</i>)-thione
• Authors of publication: Kırılmış, Cumhur; Koca, Murat; Arıcı, Cengiz; W. Heinemann, Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1176 - o1177
• a: 9.9686 ± 0.0008 Å
• b: 12.2843 ± 0.0008 Å
• c: 14.7707 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1808.78 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes