Information card for entry 7200969

Structure parameters

• Formula: C14 H6 Br2 O2
• Calculated formula: C14 H6 Br2 O2
• SMILES: Brc1ccc2C(=O)C(=O)c3ccc(Br)cc3c2c1
• Title of publication: Synthesis of electron-accepting polymers containing phenanthra-9,10-quinone units
• Authors of publication: Gautrot, Julien E.; Hodge, Philip; Helliwell, Madeleine; Raftery, James; Cupertino, Domenico
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 24
• Pages of publication: 4148
• a: 11.683 ± 0.006 Å
• b: 7.257 ± 0.004 Å
• c: 14.885 ± 0.008 Å
• α: 90°
• β: 109.542 ± 0.008°
• γ: 90°
• Cell volume: 1189.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No