Information card for entry 7213193

Structure parameters

• Chemical name: 2,3,5,6-tetrakis(benzoyl)thiopyran-4-thione
• Formula: C33 H20 O4 S2
• Calculated formula: C33 H20 O4 S2
• Title of publication: A novel thiopyran-4-thione synthesis and crystal structure of a thiopyran-4-thione
• Authors of publication: Jeppesen, Jan Oskar; Thorup, Niels; Becher, Jan
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1467
• a: 21.094 ± 0.002 Å
• b: 5.6478 ± 0.0006 Å
• c: 21.496 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2560.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No