Information card for entry 2218488

Structure parameters

• Chemical name: Methyl 3-[(<i>E</i>)-1-(4-aminophenyl)ethylidene]dithiocarbazate
• Formula: C10 H13 N3 S2
• Calculated formula: C10 H13 N3 S2
• SMILES: S(C(=S)N\N=C(c1ccc(N)cc1)/C)C
• Title of publication: Methyl 3-[(<i>E</i>)-1-(4-aminophenyl)ethylidene]dithiocarbazate
• Authors of publication: Shan, Shang; Wang, Shan-Heng; Tian, Yu-Liang; 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: o1015
• a: 10.8247 ± 0.0012 Å
• b: 5.3673 ± 0.0008 Å
• c: 20.4549 ± 0.0014 Å
• α: 90°
• β: 94.756 ± 0.012°
• γ: 90°
• Cell volume: 1184.3 ± 0.2 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: 0.0672
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes