Information card for entry 7206871

Structure parameters

• Common name: 5-Br-aspirin anhydride (form I)
• Formula: C18 H12 Br2 O7
• Calculated formula: C18 H12 Br2 O7
• SMILES: Brc1ccc(OC(=O)C)c(c1)C(=O)OC(=O)c1cc(Br)ccc1OC(=O)C
• Title of publication: Influence of impurities on the crystallisation of 5-X-aspirin and 5-X-aspirin anhydride polymorphs (X = Cl, Br, Me)
• Authors of publication: Solanko, Katarzyna A.; Bond., Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6991
• a: 10.5579 ± 0.0005 Å
• b: 12.5176 ± 0.0007 Å
• c: 13.7487 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.02 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No