Information card for entry 4304920

Structure parameters

• Common name: [(2pypoH)4Al4(OH2)12]Cl8.6H2O
• Formula: C20 H56 Al4 Cl8 N4 O30 P4
• Calculated formula: C20 H56 Al4 Cl8 N4 O30 P4
• SMILES: [Al]12([O]=P3(c4[nH+]cccc4)O[Al]4([O]=P(c5[nH+]cccc5)(O2)O[Al]2([OH2])([OH2])([OH2])[O]=P(c5[nH+]cccc5)(O[Al](O3)([O]=P(c3[nH+]cccc3)(O1)O2)([OH2])([OH2])[OH2])O4)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O
• Title of publication: Convenient Synthesis of Aluminum and Gallium Phosphonate Cages
• Authors of publication: Christian R. Samanamu; Marilyn M. Olmstead; Jean-Luc Montchamp; Anne F. Richards
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3879 - 3887
• a: 10.958 ± 0.0012 Å
• b: 11.8615 ± 0.0013 Å
• c: 42.01 ± 0.005 Å
• α: 90°
• β: 93.325 ± 0.002°
• γ: 90°
• Cell volume: 5451.2 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.1151
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No