Information card for entry 2239982

Structure parameters

• Chemical name: 4-Cyclohexyl-1-(propan-2-ylidene)thiosemicarbazide
• Formula: C10 H19 N3 S
• Calculated formula: C10 H19 N3 S
• SMILES: S=C(NC1CCCCC1)NN=C(C)C
• Title of publication: Crystal structure of 4-cyclohexyl-1-(propan-2-ylidene)thiosemicarbazide
• Authors of publication: Yamin, Bohari M.; Rodis, Monica Lulo; Chee, Dayang N. B. A
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1109
• a: 13.6668 ± 0.001 Å
• b: 8.3356 ± 0.0005 Å
• c: 21.4683 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2445.7 ± 0.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes