Information card for entry 7109310

Structure parameters

• Formula: C12 H10 Br O3
• Calculated formula: C12 H10 Br O3
• Title of publication: Electron donors and acceptors based on 2,7-functionalized pyrene-4,5,9,10-tetraone
• Authors of publication: Shin-ichiro Kawano; Martin Baumgarten; Dennis Chercka; Volker Enkelmann; Klaus Mullen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5058
• a: 6.5579 ± 0.0004 Å
• b: 8.2137 ± 0.0005 Å
• c: 10.2782 ± 0.0005 Å
• α: 74.6441 ± 0.0013°
• β: 85.9937 ± 0.0012°
• γ: 86.1229 ± 0.0012°
• Cell volume: 531.87 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections included in the refinement: 0.0301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1503
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No