Information card for entry 4023495

Structure parameters

• Formula: C13 H20 Cl N5 O6
• Calculated formula: C13 H20 Cl N5 O6
• 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: 11.5718 ± 0.0016 Å
• b: 15.192 ± 0.002 Å
• c: 9.5817 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1684.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1526
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No