Information card for entry 2217898

Structure parameters

• Chemical name: 2,4,6-Triamino-1,3,5-triazine-1,3-diium aquapentafluoridoaluminate
• Formula: C3 H10 Al F5 N6 O
• Calculated formula: C3 H10 Al F5 N6 O
• SMILES: [Al](F)(F)(F)(F)(F)[OH2].n1c([nH+]c([nH+]c1N)N)N
• Title of publication: 2,4,6-Triamino-1,3,5-triazine-1,3-diium aquapentafluoridoaluminate
• Authors of publication: Cadiau, A.; Hemon-Ribaud, A.; Leblanc, M.; Maisonneuve, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m523 - m524
• a: 7.571 ± 0.002 Å
• b: 8.823 ± 0.002 Å
• c: 13.484 ± 0.005 Å
• α: 90°
• β: 105.53 ± 0.03°
• γ: 90°
• Cell volume: 867.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes