Information card for entry 2003390

Structure parameters

• Chemical name: 4,6,7,9,10,12-hexahydrodithieno[3,2-c;2',3'-e][1,4,7]trioxacyclotridecine
• Formula: C14 H16 O3 S2
• Calculated formula: C14 H16 O3 S2
• SMILES: C1COCc2ccsc2c2c(COCCO1)ccs2
• 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: 7.999 ± 0.001 Å
• b: 12.06 ± 0.002 Å
• c: 14.93 ± 0.002 Å
• α: 90°
• β: 102.46 ± 0.01°
• γ: 90°
• Cell volume: 1406.3 ± 0.4 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: 0.035
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 2.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No