Information card for entry 2100137

Structure parameters

• Chemical name: bis-rac-1-Phenylethylammonium (R,R)-tartrate(2-)
• Formula: C20 H28 N2 O6
• Calculated formula: C20 H28 N2 O6
• SMILES: O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].c1(ccccc1)[C@@H](C)[NH3+].c1(ccccc1)[C@H](C)[NH3+]
• Title of publication: Supramolecular structures of 1-phenylethylammonium tartrates
• Authors of publication: Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: 103 - 114
• a: 8.3381 ± 0.0014 Å
• b: 22.738 ± 0.004 Å
• c: 10.819 ± 0.0018 Å
• α: 90°
• β: 90.12 ± 0.003°
• γ: 90°
• Cell volume: 2051.2 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.69 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No