Information card for entry 2215781

Structure parameters

• Chemical name: <i>S</i>-Benzyl 3-(2-bromobenzylidene)dithiocarbazate
• Formula: C15 H13 Br N2 S2
• Calculated formula: C15 H13 Br N2 S2
• SMILES: Brc1c(cccc1)/C=N/NC(=S)SCc1ccccc1
• Title of publication: <i>S</i>-Benzyl 3-(2-bromobenzylidene)dithiocarbazate
• Authors of publication: Qiu, Xiao-Yang; Luo, Zhi-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4339 - o4339
• a: 22.465 ± 0.006 Å
• b: 5.9323 ± 0.0017 Å
• c: 23.668 ± 0.007 Å
• α: 90°
• β: 92.432 ± 0.005°
• γ: 90°
• Cell volume: 3151.4 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1885
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes