Information card for entry 2232518

Structure parameters

• Chemical name: Benzyl (<i>E</i>)-3-(2-bromo-5-methoxybenzylidene)dithiocarbazate
• Formula: C16 H15 Br N2 O S2
• Calculated formula: C16 H15 Br N2 O S2
• SMILES: Brc1ccc(OC)cc1/C=N/NC(=S)SCc1ccccc1
• Title of publication: Benzyl (<i>E</i>)-3-(2-bromo-5-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: o3015
• a: 6.26 ± 0.003 Å
• b: 11.889 ± 0.005 Å
• c: 12.235 ± 0.005 Å
• α: 111.931 ± 0.005°
• β: 91.725 ± 0.004°
• γ: 99.771 ± 0.004°
• Cell volume: 828.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes