Information card for entry 1507515

Structure parameters

• Formula: C9 H7 N S4
• Calculated formula: C9 H7 N S4
• SMILES: S(Cc1cccnc1)C1SC(=S)SC=1
• Title of publication: A New Approach to 4-Alkylthio-1,3-dithiole-2-thione: An Unusual Reaction of a Zinc Complex of 1,3-Dithole-2-thione-4,5-dithiolate
• Authors of publication: Jia, Chunyang; Zhang, Deqing; Xu, Wei; Zhu, Daoben
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1941
• a: 12.996 ± 0.003 Å
• b: 7.934 ± 0.002 Å
• c: 22.205 ± 0.004 Å
• α: 90°
• β: 109.62 ± 0.03°
• γ: 90°
• Cell volume: 2156.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No