Information card for entry 7240727

Structure parameters

• Common name: L-phenylalaninium hydrogen maleate
• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: OC(=O)/C=C\C(=O)[O-].OC(=O)[C@@H]([NH3+])Cc1ccccc1
• Title of publication: Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density
• Authors of publication: Malaspina, Lorraine Andrade; Hoser, Anna A.; Edwards, Alison; Woinska, Magdalena; Turner, Michael J.; Price, Jason R.; Sugimoto, Kunihisa; Nishibori, Eiji; Burgi, Hans-Beat; Jayatilaka, Dylan; Grabowsky, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2020
• 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: 25 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: 0.0204
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for all reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0213
• Goodness-of-fit parameter for all reflections: 0.8688
• Goodness-of-fit parameter for significantly intense reflections: 0.8688
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.354 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No