Information card for entry 2007964

Structure parameters

• Chemical name: tris(cyclohexylammonium) D-3-phosphoglycerate ethanol
• Formula: C23 H52 N3 O8 P
• Calculated formula: C23 H52 N3 O8 P
• SMILES: P(=O)(OC[C@@H](O)C(=O)[O-])([O-])[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.OCC
• Title of publication: Tris{[tris(2-hydroxymethyl)methyl]ammonium} <small>D</small>-3-Phosphoglycerate at 150K and Tris(cyclohexylammonium) <small>D</small>-3-Phosphoglycerate Ethanol Solvate at 85K
• Authors of publication: Jerzykiewicz, Lucjan B.; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 2015 - 2019
• a: 11.501 ± 0.009 Å
• b: 9.122 ± 0.007 Å
• c: 13.859 ± 0.012 Å
• α: 90°
• β: 99.22 ± 0.06°
• γ: 90°
• Cell volume: 1435 ± 2 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: 0.1003
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.1432
• Weighted residual factors for significantly intense reflections: 0.1253
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No