Information card for entry 2008109

Structure parameters

• Formula: C12 H4 O3 S4
• Calculated formula: C12 H4 O3 S4
• SMILES: S1C2(SC3SC(=O)SC1=3)C(=O)c1c(C2=O)cccc1
• Title of publication: 1,3,4,6-Tetrathiapentalene-5-spiro-2'-indan-2,1',3'-trione and its 2-thione analogue
• Authors of publication: Ueda, Kazumasa; Iwamatsu, Masaki; Sugimoto, Toyonari
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: IUC9800077
• a: 7.946 ± 0.004 Å
• b: 10.2 ± 0.003 Å
• c: 15.638 ± 0.003 Å
• α: 90°
• β: 104.3 ± 0.02°
• γ: 90°
• Cell volume: 1228.2 ± 0.8 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No