Information card for entry 2005880

Structure parameters

• Chemical name: Phosphonoacetic acid
• Formula: C2 H5 O5 P
• Calculated formula: C2 H5 O5 P
• SMILES: P(=O)(O)(O)CC(=O)O
• 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: 6.09 ± 0.004 Å
• b: 7.66 ± 0.004 Å
• c: 10.356 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 483.1 ± 0.5 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No