Information card for entry 4114964

Structure parameters

• Formula: C62 H61 N7 O8
• Calculated formula: C62 H61 N7 O8
• Title of publication: Fluoride-Selective Binding in a New Deep Cavity Calix[4]pyrrole: Experiment and Theory
• Authors of publication: Christopher J. Woods; Salvatore Camiolo; Mark E. Light; Simon J. Coles; Michael B. Hursthouse; Michael A. King; Philip A. Gale; Jonathan W. Essex
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8644 - 8652
• a: 11.3723 ± 0.0016 Å
• b: 11.3723 ± 0.0016 Å
• c: 21.02 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2718.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No