Information card for entry 2227471

Structure parameters

• Common name: Mono(2,6-diaminopyridinium) monophthalate
• Chemical name: 2,6-Diaminopyridinium 2-carboxybenzoate
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: [nH+]1c(N)cccc1N.O=C(O)c1ccccc1C(=O)[O-]
• Title of publication: 2,6-Diaminopyridinium 2-carboxybenzoate
• Authors of publication: Al-Dajani, Mohammad T. M.; Abdallah, Hassan H.; Mohamed, Nornisah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2433 - o2434
• a: 32.332 ± 0.011 Å
• b: 3.7246 ± 0.0014 Å
• c: 24.184 ± 0.008 Å
• α: 90°
• β: 123.036 ± 0.006°
• γ: 90°
• Cell volume: 2441.5 ± 1.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes