Information card for entry 2231368

Structure parameters

• Chemical name: Benzyl 3-[(<i>E</i>)-2-nitrobenzylidene]dithiocarbazate
• Formula: C15 H13 N3 O2 S2
• Calculated formula: C15 H13 N3 O2 S2
• SMILES: S=C(SCc1ccccc1)N/N=C/c1c(N(=O)=O)cccc1
• Title of publication: Benzyl 3-[(<i>E</i>)-2-nitrobenzylidene]dithiocarbazate
• Authors of publication: Shan, Shang; Huang, Yan-Lan; Guo, Han-Qi; Li, Deng-Feng; Sun, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2107
• a: 4.673 ± 0.002 Å
• b: 28.498 ± 0.006 Å
• c: 11.735 ± 0.005 Å
• α: 90°
• β: 94.07 ± 0.004°
• γ: 90°
• Cell volume: 1558.8 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes