Information card for entry 4023498

Structure parameters

• Formula: C32 H54 N10 O6
• Calculated formula: C32 H54 N10 O6
• SMILES: C1CN(CCN(CCNC(=O)c2cccc(C(=O)NCCN(CCN(CCNC(=O)c3cccc(C(=O)N1)n3)C)C)n2)C)C.CO.CO
• 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: 8.353 ± 0.0014 Å
• b: 11.327 ± 0.002 Å
• c: 19.11 ± 0.003 Å
• α: 90°
• β: 94.237 ± 0.004°
• γ: 90°
• Cell volume: 1803.2 ± 0.5 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No