Information card for entry 4504910

Structure parameters

• Common name: 2-amino-5-picolinium benzoate 1:1
• Chemical name: 2-amino-5-picolinium benzoate 1:1
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: [nH+]1c(N)ccc(c1)C.O=C([O-])c1ccccc1
• 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: 9.678 ± 0.003 Å
• b: 10.838 ± 0.004 Å
• c: 11.836 ± 0.004 Å
• α: 90°
• β: 111.21 ± 0.006°
• γ: 90°
• Cell volume: 1157.4 ± 0.7 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: 0.0682
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No