Information card for entry 2004416

Structure parameters

• Chemical name: disodium D-3-phosphoglycerate
• Formula: C3 H5 Na2 O7 P
• Calculated formula: C3 H5 Na2 O7 P
• SMILES: P(=O)(O)([O-])OC[C@@H](O)C(=O)[O-].[Na+].[Na+]
• Title of publication: Disodium <small>D</small>-3-Phosphoglycerate (a Reinvestigation at 80 K) and Bis(cyclohexylammonium) <small>D</small>-3-Phosphoglycerate Dihydrate at 85 K
• Authors of publication: Lis, T.; Jerzykiewicz, L. B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 129 - 134
• a: 9.812 ± 0.009 Å
• b: 5.038 ± 0.003 Å
• c: 7.778 ± 0.007 Å
• α: 90°
• β: 111.95 ± 0.09°
• γ: 90°
• Cell volume: 356.6 ± 0.6 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for all reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No