Information card for entry 2310144

Structure parameters

• Common name: L-phenylalaninium hydrogen maleate
• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: O=C([O-])/C=C\C(=O)O.OC(=O)[C@@H]([NH3+])Cc1ccccc1
• Title of publication: Hirshfeld atom refinement for modelling strong hydrogen bonds
• Authors of publication: Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 483 - 498
• a: 10.905 ± 0.002 Å
• b: 5.2338 ± 0.001 Å
• c: 11.439 ± 0.002 Å
• α: 90°
• β: 101.36 ± 0.03°
• γ: 90°
• Cell volume: 640.1 ± 0.2 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 12 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 significantly intense reflections: 0.0294
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9996
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes