Information card for entry 2216677

Structure parameters

• Chemical name: 2<i>H</i>,10<i>H</i>-1,4-Dioxepino[5',6':4,5]thieno[3,2- <i>e</i>][1,4]dioxepine-5,7(3<i>H</i>,9<i>H</i>)-dione
• Formula: C10 H8 O6 S
• Calculated formula: C10 H8 O6 S
• Title of publication: 2<i>H</i>,10<i>H</i>-1,4-Dioxepino[5',6':4,5]thieno[3,2-<i>e</i>][1,4]dioxepine-5,7(3<i>H</i>,9<i>H</i>)-dione
• Authors of publication: Tomura, Masaaki; Ono, Katsuhiko; Kaiden, Masanori; Tsukamoto, Kenichi; Saito, Katsuhiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4568 - o4569
• a: 20.301 ± 0.002 Å
• b: 6.9037 ± 0.0008 Å
• c: 7.3463 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1029.6 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes