Information card for entry 7240726

Structure parameters

• Common name: 4-aminopyridinium hydrogen maleate
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: O=C(O)/C=C\C(=O)[O-].[nH+]1ccc(N)cc1
• 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: 7.8528 ± 0.0001 Å
• b: 5.5451 ± 0.0001 Å
• c: 10.9223 ± 0.0002 Å
• α: 90°
• β: 96.394 ± 0.007°
• γ: 90°
• Cell volume: 472.648 ± 0.015 ų
• Cell temperature: 16.5 ± 1 K
• Ambient diffraction temperature: 16.5 ± 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: 0.0195
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for all reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0171
• Goodness-of-fit parameter for all reflections: 2.5401
• Goodness-of-fit parameter for significantly intense reflections: 2.5401
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.3532 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No