Information card for entry 4324243

Structure parameters

• Common name: polyaluminum sulphate
• Chemical name: polyaluminum sulphate
• Formula: Al13 H55 O56 S3
• Calculated formula: Al13 H55 O56 S3
• SMILES: [Al]123[O]45[Al]678([OH][Al]9%10([OH]6)([OH2])[O]63[Al]3%11([OH][Al]%12%13([O]%142[Al]2%15([OH][Al]%16%17([O]%181[Al]1([OH][Al]5([OH]1)([OH][Al]14([OH][Al]%14([OH]1)([OH]%15)([OH]%12)[OH2])([OH]7)[OH2])([OH]8)[OH2])([OH]%16)([OH][Al]1%18([OH][Al]6([OH]1)([OH]%11)([OH]%10)[OH2])([OH]%17)[OH2])[OH2])([OH]2)[OH2])([OH]%13)[OH])([OH]3)[OH2])([OH]9)[OH2])OS(=O)(=O)[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O
• Title of publication: A Giant Polyaluminum Species S-Al32 and Two Aluminum Polyoxocations Involving Coordination by Sulfate Ions S-Al32 and S-K-Al13
• Authors of publication: Zhong Sun; Hui Wang; Hong-Ge-Er Tong; Shao-Fan Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 559 - 564
• a: 20.799 ± 0.007 Å
• b: 11.637 ± 0.004 Å
• c: 22.864 ± 0.006 Å
• α: 90°
• β: 122.99 ± 0.02°
• γ: 90°
• Cell volume: 4642 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.221
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No