Information card for entry 2208860

Structure parameters

• Chemical name: Methyl 3-(4-methylbenzylidene)dithiocarbazate
• Formula: C10 H12 N2 S2
• Calculated formula: C10 H12 N2 S2
• SMILES: S(C(=S)N/N=C/c1ccc(cc1)C)C
• Title of publication: Methyl 3-(4-methylbenzylidene)dithiocarbazate
• Authors of publication: Shang Shan; Yan-Ling Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2051 - o2052
• a: 4.604 ± 0.002 Å
• b: 11.049 ± 0.004 Å
• c: 22.3554 ± 0.0018 Å
• α: 90°
• β: 96.57 ± 0.02°
• γ: 90°
• Cell volume: 1129.7 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes