Information card for entry 4029750

Structure parameters

• Formula: C16 H14 Br4 O2
• Calculated formula: C16 H14 Br4 O2
• SMILES: c12ccccc1c(c1c(c2Br)[C@@H]([C@@H]([C@@H]([C@@H]1OC)Br)Br)OC)Br
• 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: 12.8322 ± 0.0006 Å
• b: 13.232 ± 0.0007 Å
• c: 11.1619 ± 0.0005 Å
• α: 90°
• β: 115.092 ± 0.003°
• γ: 90°
• Cell volume: 1716.38 ± 0.15 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: 0.0776
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No