Information card for entry 1507514

Structure parameters

• Formula: C15 H12 N2 S5
• Calculated formula: C15 H12 N2 S5
• SMILES: S=C1SC(SCc2cnccc2)=C(S1)SCc1cnccc1
• 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: 19.646 ± 0.004 Å
• b: 5.849 ± 0.001 Å
• c: 29.643 ± 0.006 Å
• α: 90°
• β: 101.67 ± 0.03°
• γ: 90°
• Cell volume: 3335.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No