Information card for entry 2103571

Structure parameters

• Chemical name: 2,3,7,8-tetrahydro-benzo[1,2-b:4,5-b']bis[1,4]dithiin-5,10-dione
• Formula: C10 H8 O2 S4
• Calculated formula: C10 H8 O2 S4
• SMILES: O=C1C2=C(SCCS2)C(=O)C2=C1SCCS2
• Title of publication: Structures of tetrathiabenzoquinone derivatives and the order–disorder phase transition
• Authors of publication: Matsumoto, Shinya; Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 82 - 87
• a: 9.401 ± 0.004 Å
• b: 16.515 ± 0.003 Å
• c: 7.053 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1095 ± 0.8 ų
• Cell temperature: 223.2 K
• Ambient diffraction temperature: 223.2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections: 1.381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.491
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes