Information card for entry 3500113

Structure parameters

• Common name: Thianaphtene
• Formula: C8 H6 S
• Calculated formula: C8 H6 S
• Title of publication: Thianaphtene in Pnma at 100 K
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2020
• a: 7.7245 ± 0.0001 Å
• b: 14.8852 ± 0.0002 Å
• c: 5.7824 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 664.865 ± 0.017 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes