Information card for entry 4504915

Structure parameters

• Common name: 2-amino-5-picolinium 2,5-thiophenedicarboxylate 2,5-thiophenedicarboxylic acid
• Chemical name: 2-amino-5-picolinium 2,5-thiophenedicarboxylate 2,5-thiophenedicarboxylic acid
• Formula: C24 H24 N4 O8 S2
• Calculated formula: C24 H24 N4 O8 S2
• SMILES: c1(ccc(c[nH+]1)C)N.c1(ccc(s1)C(=O)O)C(=O)O.c1(C(=O)[O-])sc(cc1)C(=O)[O-].c1(ccc(c[nH+]1)C)N
• 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: 14.7349 ± 0.001 Å
• b: 18.7523 ± 0.0012 Å
• c: 9.074 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2507.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No