Information card for entry 2218576

Structure parameters

• Chemical name: Benzyl 3-[(<i>E</i>)-benzylidene]dithiocarbazate
• Formula: C15 H14 N2 S2
• Calculated formula: C15 H14 N2 S2
• SMILES: S=C(SCc1ccccc1)N\N=C\c1ccccc1
• Title of publication: Benzyl 3-[(<i>E</i>)-benzylidene]dithiocarbazate
• Authors of publication: Shan, Shang; Tian, Yu-Liang; Wang, Shan-Heng; Wang, Wen-Long; Xu, Ying-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1014
• a: 5.0053 ± 0.0018 Å
• b: 23.075 ± 0.008 Å
• c: 12.646 ± 0.005 Å
• α: 90°
• β: 97.652 ± 0.012°
• γ: 90°
• Cell volume: 1447.6 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes