Information card for entry 8102781

Structure parameters

• Formula: C18 H18 N4 O4
• Calculated formula: C18 H18 N4 O4
• SMILES: c1(ccccc1C(=O)Nc1ccncc1)C(=O)[O-].c1(cc[nH+]cc1)N.O
• Title of publication: Crystal structure of 4-aminopyridinium 2-(pyridine-4-ylcarbamoyl)benzoate hydrate, [C5H7N2][C13H9N2O4] · H2O
• Authors of publication: Xue-Wen Zhu; Hong-Wei Hou; Heng-Yu Qian; Chun-Xia Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 593
• a: 8.2523 ± 0.0017 Å
• b: 9.7476 ± 0.0019 Å
• c: 10.918 ± 0.002 Å
• α: 97.451 ± 0.01°
• β: 96.45 ± 0.03°
• γ: 96.82 ± 0.02°
• Cell volume: 857.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No