Information card for entry 4504907

Structure parameters

• Common name: 2-aminopyridinium 4-aminobenzoate 1:1
• Chemical name: 2-aminopyridinium 4-aminobenzoate 1:1
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: [nH+]1c(N)cccc1.O=C([O-])c1ccc(N)cc1
• 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: 18.932 ± 0.002 Å
• b: 5.6894 ± 0.0007 Å
• c: 10.4151 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1121.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No