Information card for entry 4029745

Structure parameters

• Formula: C14 H10 Br4 O2
• Calculated formula: C14 H10 Br4 O2
• SMILES: Brc1c2c([C@H](O)[C@H](Br)[C@H](Br)[C@H]2O)c(Br)c2c1cccc2.Brc1c2c([C@@H](O)[C@@H](Br)[C@@H](Br)[C@@H]2O)c(Br)c2c1cccc2
• Title of publication: Functionalization of anthracene: A selective route to brominated 1,4-anthraquinones.
• Authors of publication: Berkil Akar, Kiymet; Cakmak, Osman; Büyükgüngör, Orhan; Sahin, Ertan
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2011
• Journal volume: 7
• Pages of publication: 1036 - 1045
• a: 7.9547 ± 0.0004 Å
• b: 11.9678 ± 0.0004 Å
• c: 15.5015 ± 0.0006 Å
• α: 90 ± 0°
• β: 101.144 ± 0.0021°
• γ: 90 ± 0°
• Cell volume: 1447.92 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No