Information card for entry 2005885

Structure parameters

• Chemical name: sodium phosphonoacetate dihydrate
• Formula: C2 H8 Na O7 P
• Calculated formula: C2 H8 Na O7 P
• SMILES: O=C(CP(=O)([O-])O)O.[Na+].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: 5.806 ± 0.002 Å
• b: 17.43 ± 0.006 Å
• c: 14.607 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1478.2 ± 0.9 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.1026
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No