Information card for entry 2014245

Structure parameters

• Chemical name: (R)-1-phenylethanaminium (S)-malate(1-)
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• 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: 6.335 ± 0.0002 Å
• b: 13.7876 ± 0.0006 Å
• c: 7.5572 ± 0.0002 Å
• α: 90°
• β: 107.907 ± 0.002°
• γ: 90°
• Cell volume: 628.1 ± 0.04 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: 0.036
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes