Information card for entry 2214156

Structure parameters

• Chemical name: Hemi(piperazinediium) hexaaquaaluminium(III) bis(sulfate) tetrahydrate
• Formula: C4 H52 Al2 N2 O36 S4
• Calculated formula: C4 H52 Al2 N2 O36 S4
• SMILES: C1C[NH2+]CC[NH2+]1.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Hemi(piperazinediium) hexaaquaaluminium(III) bis(sulfate) tetrahydrate: a redetermination at 100 K
• Authors of publication: Ghadermazi, Mohammad; Aghabozorg, Hossein; Sheshmani, Shabnam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1919 - m1919
• a: 6.5438 ± 0.0003 Å
• b: 11.9938 ± 0.0005 Å
• c: 21.4916 ± 0.0009 Å
• α: 90°
• β: 90.164 ± 0.001°
• γ: 90°
• Cell volume: 1686.76 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes