Information card for entry 2003389

Structure parameters

• Chemical name: 6H-4,7,8,10-tetrahydrodithieno[3,2-g,2',3'-i][1,4]dioxacycloundecine,
• Formula: C13 H14 O2 S2
• Calculated formula: C13 H14 O2 S2
• SMILES: C1CCOCc2c(c3c(CO1)ccs3)scc2
• Title of publication: Five 3,3'-Bridged 2,2'-Dithiophenes
• Authors of publication: Pilati, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 690 - 697
• a: 7.643 ± 0.002 Å
• b: 24.604 ± 0.003 Å
• c: 7.767 ± 0.001 Å
• α: 90°
• β: 115.29 ± 0.02°
• γ: 90°
• Cell volume: 1320.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 2.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No