Information card for entry 2020489

Structure parameters

• Chemical name: 2-Aminopyridinium hexaaquaaluminium(III) bis(sulfate) tetrahydrate
• Formula: C5 H27 Al N2 O18 S2
• Calculated formula: C5 H27 Al N2 O18 S2
• SMILES: c1([nH+]cccc1)N.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium
• Authors of publication: Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 432 - 441
• a: 6.667 ± 0.003 Å
• b: 12.16 ± 0.004 Å
• c: 12.911 ± 0.004 Å
• α: 72.3 ± 0.03°
• β: 81.03 ± 0.03°
• γ: 85.57 ± 0.03°
• Cell volume: 984.5 ± 0.7 ų
• Cell temperature: 99.98 ± 0.13 K
• Ambient diffraction temperature: 99.98 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes