Information card for entry 2239937

Structure parameters

• Chemical name: Bis(propane-1,3-diammonium) hexafluoridoaluminate fluoride trihydrate
• Formula: C6 H30 Al F7 N4 O3
• Calculated formula: C6 H30 Al F7 N4 O3
• SMILES: [Al](F)(F)(F)([F-])([F-])[F-].[F-].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].O.O.O
• Title of publication: Crystal structure of bis(propane-1,3-diammonium) hexafluoridoaluminate fluoride trihydrate
• Authors of publication: Abdi, I.; Al-Sadhan, K. A.; Ben Ali, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: m335 - m336
• a: 9.825 ± 0.002 Å
• b: 9.974 ± 0.003 Å
• c: 10.697 ± 0.002 Å
• α: 70.01 ± 0.02°
• β: 67.89 ± 0.02°
• γ: 59.77 ± 0.01°
• Cell volume: 823.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes