Information card for entry 4023499

Structure parameters

• Formula: C14 H22 N4 O3
• Calculated formula: C14 H22 N4 O3
• SMILES: O=C1NCCCNCCCNC(=O)c2nc1ccc2.OC
• 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: 7.046 ± 0.004 Å
• b: 15.999 ± 0.01 Å
• c: 26.916 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3034 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.1479
• Weighted residual factors for significantly intense reflections: 0.3331
• Weighted residual factors for all reflections included in the refinement: 0.3383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No