Information card for entry 4504908

Structure parameters

• Common name: 2-aminopyridinium isophthalate 1:1
• Chemical name: 2-aminopyridinium isophthalate 1:1
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: [nH+]1c(N)cccc1.OC(=O)c1cc(ccc1)C(=O)[O-]
• Title of publication: The 2-Aminopyridinium-carboxylate Supramolecular Heterosynthon: A Robust Motif for Generation of Multiple-Component Crystals
• Authors of publication: Bis, Joanna A.; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1169
• a: 12.5619 ± 0.0013 Å
• b: 8.0768 ± 0.0009 Å
• c: 12.2356 ± 0.0013 Å
• α: 90°
• β: 109.831 ± 0.002°
• γ: 90°
• Cell volume: 1167.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No