Information card for entry 2005888

Structure parameters

• Chemical name: disodium phosphonoacetate dihydrate
• Formula: C2 H7 Na2 O7 P
• Calculated formula: C2 H7 Na2 O7 P
• SMILES: P(=O)(CC(=O)[O-])([O-])O.[Na+].O.O.[Na+]
• 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: 11.76 ± 0.02 Å
• b: 6.78 ± 0.004 Å
• c: 19.64 ± 0.02 Å
• α: 90°
• β: 101.42 ± 0.09°
• γ: 90°
• Cell volume: 1535 ± 3 ų
• Cell temperature: 297 ± 1 K
• Ambient diffraction temperature: 297 ± 1 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: 0.0801
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.1371
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No