Information card for entry 4113320

Structure parameters

• Common name: Th-CNV-EDOT
• Formula: C13 H9 N O2 S2
• Calculated formula: C13 H9 N O2 S2
• SMILES: s1c(c2c(c1)OCCO2)/C=C(\C#N)c1sccc1
• 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: 4.942 ± 0.001 Å
• b: 10.082 ± 0.002 Å
• c: 23.879 ± 0.003 Å
• α: 90°
• β: 90.43 ± 0.01°
• γ: 90°
• Cell volume: 1189.7 ± 0.4 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for significantly intense reflections: 0.98
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No