Information card for entry 2005889

Structure parameters

• Chemical name: triammonium phosphonoacetate dihydrate
• Formula: C2 H18 N3 O7 P
• Calculated formula: C2 H18 N3 O7 P
• SMILES: P(=O)([O-])([O-])CC(=O)[O-].O.O.[NH4+].[NH4+].[NH4+]
• Title of publication: Phosphonoacetic Acid (H~3~AP) and its Salts KH~2~AP.H~2~ O, (NH~4~)H~2~AP, LiH~2~AP, NaH~2~AP.2H~2~ O, K~2~HAP, (NH~4~)~2~HAP, Na~2~HAP.2H~2~ O, (NH~4~)~3~AP.2H~2~ O and Na~3~AP.10H~2~O
• Authors of publication: Lis, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 28 - 42
• a: 6.883 ± 0.006 Å
• b: 10.982 ± 0.009 Å
• c: 14.148 ± 0.009 Å
• α: 90°
• β: 90.19 ± 0.06°
• γ: 90°
• Cell volume: 1069.4 ± 1.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0592
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.0771
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No