Information card for entry 4104306

Structure parameters

• Formula: C64 H68 N6 O13
• Calculated formula: C64 H68 N6 O13
• Title of publication: Molecular Recognition of Pyridine N-Oxides in Water Using Calix[4]pyrrole Receptors
• Authors of publication: Begoña Verdejo; Guzmán Gil-Ramírez; Pablo Ballester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3178 - 3179
• a: 10.8584 ± 0.0007 Å
• b: 13.805 ± 0.0008 Å
• c: 21.2206 ± 0.0012 Å
• α: 89.015 ± 0.003°
• β: 88.661 ± 0.003°
• γ: 72.957 ± 0.003°
• Cell volume: 3040.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2648
• Weighted residual factors for all reflections included in the refinement: 0.2923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No