Information card for entry 2010341

Structure parameters

• Chemical name: (6aα,6bβ,12bβ,12cα)-6a,6b,12b,12c-tetrahydrocyclobuta[1,2-c:4,3-c'] bis[1]benzothiopyran-6,7-dione
• Formula: C18 H12 O2 S2
• Calculated formula: C18 H12 O2 S2
• SMILES: S1C(=O)[C@H]2[C@@H](c3c1cccc3)[C@H]1[C@@H]2C(=O)Sc2ccccc12
• Title of publication: (6aα,6bβ,12bβ,12cα)-6a,6b,12b,12c-Tetrahydrocyclobuta[1,2-<i>c</i>:4,3-<i>c</i>']di[1]benzothiopyran-6,7-dione
• Authors of publication: Kopf, Jürgen; Maelger, Harald; Thiemann, Carolin; Margaretha, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1922 - 1924
• a: 9.936 ± 0.001 Å
• b: 9.936 ± 0.001 Å
• c: 52.27 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4469 ± 1.1 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections: 0.21
• Weighted residual factors for significantly intense reflections: 0.1817
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No