Information card for entry 2236931

Structure parameters

• Chemical name: 2,3-Diaminopyridinium 4-methoxyquinoline-2-carboxylate
• Formula: C16 H16 N4 O3
• Calculated formula: C16 H16 N4 O3
• SMILES: O(c1c2c(nc(c1)C(=O)[O-])cccc2)C.[nH+]1c(N)c(N)ccc1
• Title of publication: 2,3-Diaminopyridinium 4-methoxyquinoline-2-carboxylate
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3444 - o3445
• a: 12.4338 ± 0.0012 Å
• b: 7.7462 ± 0.0007 Å
• c: 19.4626 ± 0.0014 Å
• α: 90°
• β: 128.806 ± 0.004°
• γ: 90°
• Cell volume: 1460.8 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0622
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes