Information card for entry 2216844

Structure parameters

• Chemical name: Methyl 3-cyclohexylidenedithiocarbazate
• Formula: C8 H14 N2 S2
• Calculated formula: C8 H14 N2 S2
• SMILES: S=C(SC)NN=C1CCCCC1
• Title of publication: Methyl 3-cyclohexylidenedithiocarbazate
• Authors of publication: Yu-Liang Tian; Shan-Heng Wang; Shang Shan; Xu-Chun Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4656 - o4656
• a: 11.4552 ± 0.0012 Å
• b: 8.2233 ± 0.0014 Å
• c: 11.5627 ± 0.0014 Å
• α: 90°
• β: 98.904 ± 0.012°
• γ: 90°
• Cell volume: 1076.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes