Information card for entry 4107286

Structure parameters

• Formula: C6 H2 Br2 N2 O
• Calculated formula: C6 H2 Br2 N2 O
• SMILES: Brc1c2nonc2c(Br)cc1
• 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: 4.0985 ± 0.001 Å
• b: 6.5533 ± 0.0016 Å
• c: 26.857 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 721.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No