Information card for entry 2006469

Structure parameters

• Chemical name: Sodium 1,6-diammoniumhexane cyclotriphosphate dihydrate
• Formula: C6 H22 N2 Na O11 P3
• Calculated formula: C6 H22 N2 Na O11 P3
• SMILES: P1(=O)([O-])OP(=O)([O-])OP(=O)(O1)[O-].[Na+].O.O.[NH3+]CCCCCC[NH3+]
• Title of publication: Sodium 1,6-Hexanediammonium Cyclotriphosphate Dihydrate
• Authors of publication: Thabet, Hédi; Jouini, Amor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1182 - 1184
• a: 8.619 ± 0.001 Å
• b: 13.983 ± 0.001 Å
• c: 7.344 ± 0.001 Å
• α: 94.17 ± 0.01°
• β: 68.69 ± 0.01°
• γ: 102.14 ± 0.01°
• Cell volume: 806.13 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.0696
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No