Information card for entry 4514132

Structure parameters

• Common name: 4-aminopyridinium hydrogen maleate
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: C(=O)(O)/C=C\C(=O)[O-].Nc1cc[nH+]cc1
• Title of publication: Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations
• Authors of publication: Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
• Journal of publication: Crystal Growth & Design
• Year of publication: 2017
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 3812
• a: 7.8515 ± 0.0016 Å
• b: 5.5447 ± 0.0011 Å
• c: 10.921 ± 0.002 Å
• α: 90°
• β: 96.39 ± 0.03°
• γ: 90°
• Cell volume: 472.48 ± 0.16 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 all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.0209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9991
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No