Information card for entry 2100134

Structure parameters

• Chemical name: (S)-1-Phenylethylammonium rac-tartrate(1-)
• Formula: C12 H17 N O6
• Calculated formula: C12 H17 N O6
• SMILES: O=C([O-])[C@@H](O)[C@H](O)C(=O)O.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[NH3+][C@H](c1ccccc1)C.[NH3+][C@H](c1ccccc1)C
• 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: 7.3025 ± 0.0002 Å
• b: 22.8901 ± 0.0011 Å
• c: 8.1193 ± 0.0003 Å
• α: 90°
• β: 96.599 ± 0.002°
• γ: 90°
• Cell volume: 1348.19 ± 0.09 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: 0.0568
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No