Information card for entry 2205594

Structure parameters

• Chemical name: Methyl β-N-(3-nitrophenylmethylene)dithiocarbazate
• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S(C(=S)N\N=C\c1cc(N(=O)=O)ccc1)C
• Title of publication: Methyl β-<i>N</i>-(3-nitrophenylmethylene)dithiocarbazate
• Authors of publication: Yan-Ling Zhang; Shang Shan; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1173 - o1175
• a: 8.7176 ± 0.0004 Å
• b: 7.5589 ± 0.0003 Å
• c: 17.5879 ± 0.0007 Å
• α: 90°
• β: 100.666 ± 0.002°
• γ: 90°
• Cell volume: 1138.94 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes