Information card for entry 2004494

Structure parameters

• Chemical name: Hexa(paraphénolammonium) cyclo-Hexaphosphate Octahydrate
• Formula: C36 H64 N6 O32 P6
• Calculated formula: C36 H64 N6 O32 P6
• SMILES: [NH3+]c1ccc(O)cc1.[NH3+]c1ccc(O)cc1.Oc1ccc(cc1)[NH3+].P1(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.O.O.O.O.[NH3+]c1ccc(O)cc1.[NH3+]c1ccc(O)cc1.[NH3+]c1ccc(O)cc1.O.O.O.O
• Title of publication: Hexa(<i>para</i>-phénolammonium) <i>cyclo</i>-Hexaphosphate Octahydrate
• Authors of publication: Soumhi, E. H.; Jouini, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 434 - 436
• a: 14.13 ± 0.003 Å
• b: 13.071 ± 0.006 Å
• c: 14.831 ± 0.003 Å
• α: 90°
• β: 90.33 ± 0.02°
• γ: 90°
• Cell volume: 2739.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.0808
• Goodness-of-fit parameter for all reflections: 1.231
• Goodness-of-fit parameter for significantly intense reflections: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No