Information card for entry 4107287

Structure parameters

• Formula: C5 H Br Cl N3 S
• Calculated formula: C5 H Br Cl N3 S
• SMILES: Brc1c2nsnc2c(Cl)nc1
• Title of publication: Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells
• Authors of publication: Nicolas Blouin; Alexandre Michaud; David Gendron; Salem Wakim; Emily Blair; Rodica Neagu-Plesu; Michel Belletête; Gilles Durocher; Ye Tao; Mario Leclerc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 732 - 742
• a: 3.97 ± 0.003 Å
• b: 17.147 ± 0.013 Å
• c: 10.871 ± 0.008 Å
• α: 90°
• β: 90.057 ± 0.009°
• γ: 90°
• Cell volume: 740 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No