Information card for entry 4113319

Structure parameters

• Common name: EDOT-CNV-Th
• Formula: C13 H9 N O2 S2
• Calculated formula: C13 H9 N O2 S2
• Title of publication: Donor-Mediated Band Gap Reduction in a Homologous Series of Conjugated Polymers
• Authors of publication: Christopher A. Thomas; Kyukwan Zong; Khalil A. Abboud; Peter J. Steel; John R. Reynolds
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16440 - 16450
• a: 18.606 ± 0.003 Å
• b: 12.069 ± 0.0018 Å
• c: 5.5511 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1246.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No