Information card for entry 4113318

Structure parameters

• Formula: C11 H7 N S2
• Calculated formula: C11 H7 N 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: 9.2545 ± 0.0007 Å
• b: 18.09 ± 0.002 Å
• c: 23.917 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4004 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No