Information card for entry 4504911

Structure parameters

• Common name: 2-amino-5-picolinium 5-t-butylisophthalate
• Chemical name: 2-amino-5-picolinium 5-t-butylisophthalate 2:1
• Formula: C24 H30 N4 O4
• Calculated formula: C24 H30 N4 O4
• SMILES: [nH+]1c(N)ccc(c1)C.[nH+]1c(N)ccc(c1)C.O=C([O-])c1cc(cc(c1)C(C)(C)C)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: 8.542 ± 0.0012 Å
• b: 11.0504 ± 0.0016 Å
• c: 13.0956 ± 0.0019 Å
• α: 101.086 ± 0.002°
• β: 103.007 ± 0.002°
• γ: 98.983 ± 0.002°
• Cell volume: 1155.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No