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Information card for entry 2005888
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Coordinates | 2005888.cif |
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Original IUCr paper | HTML |
Chemical name | disodium phosphonoacetate dihydrate |
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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 Å3 |
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 |
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