Information card for entry 2006049

Structure parameters

• Chemical name: Bis(propan-1,3-diammonium) diphosphate tetrahydrate
• Formula: C6 H32 N4 O11 P2
• Calculated formula: C6 H32 N4 O11 P2
• SMILES: P(=O)(OP(=O)([O-])[O-])([O-])[O-].C(CC[NH3+])[NH3+].O.O.O.C(CC[NH3+])[NH3+].O
• Title of publication: Bis(propane-1,3-diammonium) Diphosphate Tetrahydrate
• Authors of publication: Charfi, M.; Jouini, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 463 - 465
• a: 8.61 ± 0.003 Å
• b: 16.01 ± 0.005 Å
• c: 12.878 ± 0.003 Å
• α: 90°
• β: 104.45 ± 0.01°
• γ: 90°
• Cell volume: 1719 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.1113
• Goodness-of-fit parameter for all reflections: 1.189
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No