Information card for entry 2217214

Structure parameters

• Chemical name: (<i>E</i>)-Methyl 3-(2-nitrobenzylidene)dithiocarbazate
• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S=C(SC)N/N=C/c1c(N(=O)=O)cccc1
• Title of publication: (<i>E</i>)-Methyl 3-(2-nitrobenzylidene)dithiocarbazate
• Authors of publication: Shang Shan; Yu-Liang Tian; Wen-Long Wang; Shan-Heng Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o53 - o53
• a: 7.5261 ± 0.0012 Å
• b: 10.7128 ± 0.0016 Å
• c: 14.5343 ± 0.0017 Å
• α: 78.588 ± 0.006°
• β: 87.095 ± 0.005°
• γ: 84.612 ± 0.006°
• Cell volume: 1143 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes