Information card for entry 4023496

Structure parameters

• Formula: C62 H82 N14 O24 S4
• Calculated formula: C62 H82 N14 O24 S4
• SMILES: C1CNC(=O)c2cccc(n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c2cccc(n2)C(=O)NCC[NH2+]CC[NH2+]1.N(=O)(=O)c1ccc(cc1)C(=O)[O-].O=C(c1ccc(cc1)N(=O)=O)[O-].S(C)(=O)C.S(=O)(C)C.N(=O)(=O)c1ccc(cc1)C(=O)[O-].N(=O)(=O)c1ccc(cc1)C(=O)[O-].S(C)(C)=O.S(C)(C)=O
• Title of publication: Anion and Carboxylic Acid Binding to Monotopic and Ditopic Amidopyridine Macrocycles
• Authors of publication: Ivan V. Korendovych; Mimi Cho; Olga V. Makhlynets; Phillip L. Butler; Richard J. Staples; Elena V. Rybak-Akimova
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4771 - 4782
• a: 10.6618 ± 0.0019 Å
• b: 12.83 ± 0.002 Å
• c: 14.182 ± 0.003 Å
• α: 100.467 ± 0.003°
• β: 101.62 ± 0.004°
• γ: 101.649 ± 0.003°
• Cell volume: 1810.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No