Information card for entry 7109045

Structure parameters

• Formula: C54 H42 Bi2 O24
• Calculated formula: C54 H42 Bi2 O24
• SMILES: [Bi]1234([O]=C(O1)c1ccccc1OC(=O)C)([O]=C([O]2[Bi]125([O]=C(O1)c1ccccc1OC(=O)C)([O]=C([O]42)c1ccccc1OC(=O)C)OC(=[O]5)c1ccccc1OC(=O)C)c1ccccc1OC(=O)C)OC(=[O]3)c1ccccc1OC(=O)C
• Title of publication: Making Bispirin: synthesis, structure and activity against Helicobacter pylori of bismuth(III) acetylsalicylate
• Authors of publication: Philip C. Andrews; Victoria L. Blair; Richard L. Ferrero; Peter C. Junk; Ish Kumar
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2870
• a: 12.631 ± 0.003 Å
• b: 18.89 ± 0.004 Å
• c: 11.552 ± 0.002 Å
• α: 90°
• β: 109.82 ± 0.03°
• γ: 90°
• Cell volume: 2593 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No