Information card for entry 2240162

Structure parameters

• Chemical name: 2-Bromo-1,4-dihydroxy-9,10-anthraquinone
• Formula: C14 H7 Br O4
• Calculated formula: C14 H7 Br O4
• SMILES: Brc1c(O)c2c(c(O)c1)C(=O)c1ccccc1C2=O
• Title of publication: Crystal structure of 2-bromo-1,4-dihydroxy-9,10-anthraquinone
• Authors of publication: Furukawa, Wataru; Takehara, Munenori; Inoue, Yoshinori; Kitamura, Chitoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1130
• a: 18.977 ± 0.003 Å
• b: 3.7811 ± 0.0004 Å
• c: 15.5047 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1112.5 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes