Information card for entry 1100118

Structure parameters

• Chemical name: 1,4,8,11-Tetraazacyclodecane-1,4,8,11-tetraium bis(aquapentafluoroaluminate) dihydrate
• Formula: C10 H36 Al2 F10 N4 O4
• Calculated formula: C10 H36 Al2 F10 N4 O4
• SMILES: [Al](F)(F)(F)(F)(F)[OH2].[Al](F)(F)(F)(F)(F)[OH2].O.O.[NH2+]1CC[NH2+]CCC[NH2+]CC[NH2+]CCC1
• Title of publication: 1,4,8,11-Tetraazacyclodecane-1,4,8,11-tetraium bis(aquapentafluoroaluminate) dihydrate
• Authors of publication: E. Goreshnik; M. Leblanc; V. Maisonneuve
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m1059 - m1061
• a: 8.493 ± 0.0008 Å
• b: 8.932 ± 0.001 Å
• c: 13.434 ± 0.002 Å
• α: 90°
• β: 97.141 ± 0.008°
• γ: 90°
• Cell volume: 1011.2 ± 0.2 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: 0.1639
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No