Information card for entry 7204714

Structure parameters

• Formula: C27 H20 N2 O5 S3
• Calculated formula: C27 H20 N2 O5 S3
• 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: 7.9335 ± 0.0016 Å
• b: 11.415 ± 0.002 Å
• c: 14.062 ± 0.003 Å
• α: 76.79 ± 0.03°
• β: 83.82 ± 0.03°
• γ: 89.09 ± 0.03°
• Cell volume: 1232.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No