Information card for entry 2017198

Structure parameters

• Chemical name: 4-aminopyridinium nicotinate
• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: [nH+]1ccc(cc1)N.c1(cnccc1)C(=O)[O-]
• Title of publication: 4-Aminopyridinium 4-aminobenzoate dihydrate and 4-aminopyridinium nicotinate
• Authors of publication: Jebas, Samuel Robinson; Sinthiya, A.; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter; Raj, S. Alfred Cecil
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o361 - o364
• a: 11.9645 ± 0.0017 Å
• b: 8.2635 ± 0.0005 Å
• c: 11.305 ± 0.003 Å
• α: 90°
• β: 111.854 ± 0.007°
• γ: 90°
• Cell volume: 1037.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No