Information card for entry 7110083

Structure parameters

• Formula: Al13 H75 O66 S3
• Calculated formula: Al13 H75 O66 S3
• SMILES: [Al]123[O]45[Al]678([OH][Al]9%104([OH][Al]45([OH]6)([OH][Al]56%11([O]%122[Al]2([OH]8)([OH][Al]8%13%14([O]%151[Al]([OH]9)([OH]7)([OH][Al]1%15([OH]%13)([OH][Al]79([O]%133[Al]([OH]4)([OH]%10)([OH][Al]%13([OH]6)([OH][Al]%12([OH]%14)([OH]2)([OH]%11)[OH2])([OH]9)[OH2])([OH]7)[OH2])([OH]1)[OH2])[OH2])([OH]8)[OH2])[OH2])([OH]5)[OH2])[OH2])[OH2])[OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Controlled step-wise isomerization of the Keggin-type Al13 and determination of the gamma-Al13 structure
• Authors of publication: Scott E. Smart; John Vaughn; Iraklis Pappas; Long Pan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11352
• a: 14.2981 ± 0.0007 Å
• b: 14.3361 ± 0.0005 Å
• c: 14.7145 ± 0.0009 Å
• α: 81.191 ± 0.004°
• β: 71.31 ± 0.005°
• γ: 68.434 ± 0.004°
• Cell volume: 2655 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No