Information card for entry 2004417

Structure parameters

• Chemical name: bis(cyclohexylammonium) D-3-phosphoglycerate dihydrate
• Formula: C15 H37 N2 O9 P
• Calculated formula: C15 H37 N2 O9 P
• SMILES: P(=O)(OC[C@@H](O)C(=O)[O-])(O)[O-].O.O.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
• 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: 12.427 ± 0.005 Å
• b: 6.556 ± 0.003 Å
• c: 13.085 ± 0.005 Å
• α: 90°
• β: 94.64 ± 0.06°
• γ: 90°
• Cell volume: 1062.6 ± 0.8 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.0699
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No