Information card for entry 4336159

Structure parameters

• Formula: C10 H12 S3
• Calculated formula: C10 H12 S3
• SMILES: S1S2SC(=C3C=2C(=C1C)CCC3)C
• Title of publication: Bond Characterization of a Unique Thiathiophthene Derivative: Combined Charge Density Study and X-ray Absorption Spectroscopy
• Authors of publication: Yu-Chun Chuang; Ya-Wen Li; I-Jui Hsu; Gene-Hsiang Lee; Yu Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10958 - 10967
• a: 8.1072 ± 0.0005 Å
• b: 11.0499 ± 0.0006 Å
• c: 11.4713 ± 0.0008 Å
• α: 90°
• β: 90.187 ± 0.003°
• γ: 90°
• Cell volume: 1027.64 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No