Information card for entry 2207084

Structure parameters

• Chemical name: 2,6-Diaminopyridinium pyridinium-2,6-dicarboxylate
• Formula: C12 H12 N4 O4
• Calculated formula: C12 H12 N4 O4
• SMILES: [nH+]1c(N)cccc1N.[O-]C(=O)c1[nH+]c(ccc1)C(=O)[O-]
• Title of publication: 2,6-Diaminopyridinium pyridinium-2,6-dicarboxylate: a redetermination
• Authors of publication: Aghabozorg, Hossein; Akbari Saei, Ali; Ramezanipour, Farshid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3242 - o3244
• a: 10.282 ± 0.002 Å
• b: 10.417 ± 0.002 Å
• c: 11.765 ± 0.002 Å
• α: 90°
• β: 97.42 ± 0.03°
• γ: 90°
• Cell volume: 1249.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1069
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes