Information card for entry 7204712

Structure parameters

• Formula: C21 H18 O6 S3
• Calculated formula: C21 H18 O6 S3
• SMILES: C1(=S)SC(C(=O)c2c(cc(OC)cc2)OC)=C(C(=O)c2c(cc(OC)cc2)OC)S1
• 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: 8.457 ± 0.002 Å
• b: 18.553 ± 0.004 Å
• c: 13.006 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2040.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.423
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No