Information card for entry 2237832

Structure parameters

• Chemical name: Methyl 3-(pyridin-4-ylmethylidene)dithiocarbazate
• Formula: C8 H9 N3 S2
• Calculated formula: C8 H9 N3 S2
• SMILES: CSC(=S)N/N=C/c1ccncc1
• Title of publication: Methyl 3-(pyridin-4-ylmethylidene)dithiocarbazate
• Authors of publication: Wang, Hui; Hossain, Abul-Monsur-Showkot; Wang, Shi-Chao; Tian, Yu-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o712
• a: 7.547 ± 0.005 Å
• b: 20.216 ± 0.005 Å
• c: 13.415 ± 0.005 Å
• α: 90°
• β: 96.07 ± 0.005°
• γ: 90°
• Cell volume: 2035.3 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes