Information card for entry 2014243

Structure parameters

• Chemical name: rac-1-phenylethanaminium rac-malate(1-)
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: O=C([O-])C(O)CC(=O)O.[NH3+]C(c1ccccc1)C
• Title of publication: Supramolecular structures of three configurational isomers of 1-phenylethanaminium malate(1‒)
• Authors of publication: Turkington, David E.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o617 - o622
• a: 7.5373 ± 0.0005 Å
• b: 15.0354 ± 0.0015 Å
• c: 11.6624 ± 0.0012 Å
• α: 90°
• β: 106.811 ± 0.005°
• γ: 90°
• Cell volume: 1265.2 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes