Information card for entry 4104308

Structure parameters

• Formula: C69 H74 N7 O14.5
• Calculated formula: C69 H74 N7 O14.5
• 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: 11.0003 ± 0.0005 Å
• b: 13.8639 ± 0.0006 Å
• c: 21.2479 ± 0.0009 Å
• α: 87.207 ± 0.002°
• β: 85.586 ± 0.002°
• γ: 73.617 ± 0.002°
• Cell volume: 3098.4 ± 0.2 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: 0.0861
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No