Information card for entry 2231733

Structure parameters

• Chemical name: Benzyl (<i>E</i>)-3-(2-methylbenzylidene)dithiocarbazate
• Formula: C16 H16 N2 S2
• Calculated formula: C16 H16 N2 S2
• SMILES: S=C(SCc1ccccc1)N/N=C/c1c(cccc1)C
• Title of publication: Benzyl (<i>E</i>)-3-(2-methylbenzylidene)dithiocarbazate
• Authors of publication: Shan, Shang; Wang, Zhao; Huang, Yan-Lan; Guo, Han-Qi; Li, Deng-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2497
• a: 21.976 ± 0.007 Å
• b: 6.126 ± 0.003 Å
• c: 23.099 ± 0.006 Å
• α: 90°
• β: 90.84 ± 0.004°
• γ: 90°
• Cell volume: 3109 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1413
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes