Information card for entry 2236515

Structure parameters

• Common name: chelidamic acid and 2,6-diaminopyridine
• Chemical name: 2,6-Diaminopyridinium 4-hydroxypyridin-1-ium-2,6-dicarboxylate
• Formula: C12 H12 N4 O5
• Calculated formula: C12 H12 N4 O5
• SMILES: [nH+]1c(cc(O)cc1C(=O)[O-])C(=O)[O-].[nH+]1c(N)cccc1N
• Title of publication: Intra- and intermolecular proton transfer in 2,6-diaminopyridinium 4-hydroxypyridin-1-ium-2,6-dicarboxylate
• Authors of publication: Ton, Quoc-Cuong; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2860 - o2861
• a: 14.963 ± 0.003 Å
• b: 8.5 ± 0.002 Å
• c: 20.385 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2592.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes