Information card for entry 2013564

Structure parameters

• Common name: aluminium piperazinium sulfate decahydrate
• Chemical name: Hexaaquaaluminium hemi(piperidin-1,4-diium) bis(sulfate) tetrahydrate
• Formula: C4 H32 Al2 N2 O36 S4
• Calculated formula: C4 H52 Al2 N2 O36 S4
• SMILES: [Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C1C[NH2+]CC[NH2+]1.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O
• Title of publication: Hemi(piperazinediium) hexaaquaaluminium(III) bis(sulfate) tetrahydrate: a new double aluminium sulfate salt
• Authors of publication: Bataille, Thierry
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m459 - m461
• a: 6.5737 ± 0.0001 Å
• b: 12.0671 ± 0.0002 Å
• c: 21.5206 ± 0.0005 Å
• α: 90°
• β: 90.0815 ± 0.0007°
• γ: 90°
• Cell volume: 1707.13 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes