Information card for entry 7109046

Structure parameters

• Formula: C36 H28 Bi K O16
• Calculated formula: C36 H28 Bi K O16
• SMILES: [Bi]12345(OC(=[O]1)c1ccccc1OC(=O)C)([O]=C(O2)c1ccccc1OC(=O)C)(OC(=[O]3)c1ccccc1OC(=O)C)[O]=C(c1ccccc1OC(=O)C)[O]5[Bi]1235(OC(=[O]1)c1ccccc1OC(=O)C)([O]=C(O2)c1ccccc1OC(=O)C)(OC(=[O]3)c1ccccc1OC(=O)C)[O]=C(c1ccccc1OC(=O)C)[O]45.[K+].[K+]
• 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: 11.243 ± 0.002 Å
• b: 11.341 ± 0.002 Å
• c: 16.047 ± 0.003 Å
• α: 106.16 ± 0.03°
• β: 104.71 ± 0.03°
• γ: 103.86 ± 0.03°
• Cell volume: 1791.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0633
• 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