Information card for entry 7204713

Structure parameters

• Formula: C21 H18 O6 S2
• Calculated formula: C21 H18 O6 S2
• SMILES: S1C(=O)Sc2c1c(oc2c1ccc(OC)cc1OC)c1ccc(OC)cc1OC
• Title of publication: A combined substituent and supramolecular approach for improving the electron donor properties of 1,3-dithiole-2-thione derivatives
• Authors of publication: Tahir Khan; Joseph J. W. McDouall; Eric J. L. McInnes; Peter J. Skabara; Pierre Frère; Simon J. Coles; Michael B. Hursthouse
• Journal of publication: J. Mater. Chem.
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2490 - 2498
• a: 9.913 ± 0.002 Å
• b: 10.263 ± 0.002 Å
• c: 10.766 ± 0.002 Å
• α: 94.82 ± 0.03°
• β: 111.22 ± 0.03°
• γ: 107.38 ± 0.03°
• Cell volume: 951.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No