Information card for entry 2005585

Structure parameters

• Chemical name: sodium hydrogen bis(phosphoenolpyruvate) dihydrate
• Formula: C6 H13 Na O14 P2
• Calculated formula: C6 H13 Na O14 P2
• SMILES: P(=O)(O)(OC(=C)C(=O)O)[O-].O.[Na+].O.OC(=O)C(=C)OP(=O)(O)O
• Title of publication: Acid Salts of Phosphoenolpyruvic Acid (H~3~PEP): NaH~5~(PEP)~2~.2H~2~O and KH~5~(PEP)~2~
• Authors of publication: Lis, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2720 - 2724
• a: 5.395 ± 0.003 Å
• b: 5.742 ± 0.002 Å
• c: 11.428 ± 0.004 Å
• α: 82.06 ± 0.03°
• β: 87.64 ± 0.04°
• γ: 83.32 ± 0.04°
• Cell volume: 348.1 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.0741
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No