Information card for entry 2232517

Structure parameters

• Chemical name: Benzyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
• Formula: C16 H16 N2 O S2
• Calculated formula: C16 H16 N2 O S2
• SMILES: S=C(SCc1ccccc1)N/N=C/c1ccc(OC)cc1
• Title of publication: Benzyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
• Authors of publication: Fan, Zheng; Huang, Yan-Lan; Wang, Zhao; Guo, Han-Qi; Shan, Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3011
• a: 10.267 ± 0.005 Å
• b: 5.15 ± 0.002 Å
• c: 31.686 ± 0.011 Å
• α: 90°
• β: 97.141 ± 0.005°
• γ: 90°
• Cell volume: 1662.4 ± 1.2 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: 0.0984
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes