Information card for entry 2224238

Structure parameters

• Chemical name: (<i>E</i>)-Benzyl 3-(3-nitrobenzylidene)dithiocarbazate
• Formula: C15 H13 N3 O2 S2
• Calculated formula: C15 H13 N3 O2 S2
• SMILES: c1ccccc1CSC(=S)N/N=C/c1cc(ccc1)N(=O)=O
• Title of publication: (<i>E</i>)-Benzyl 3-(3-nitrobenzylidene)dithiocarbazate
• Authors of publication: Li, Huan-Qiu; Luo, Yin; Qin, Xuan; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3080
• a: 5.2175 ± 0.001 Å
• b: 26.213 ± 0.005 Å
• c: 11.887 ± 0.002 Å
• α: 90°
• β: 90.67 ± 0.03°
• γ: 90°
• Cell volume: 1625.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1603
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes