Information card for entry 4025147

Structure parameters

• Formula: C52 H78 F N9 O6
• Calculated formula: C52 H78 F N9 O6
• Title of publication: Fluoride: Solution- and Solid-State Structural Binding Probe
• Authors of publication: Sung Ok Kang; Victor W. Day; Kristin Bowman-James
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 277 - 283
• a: 23.374 ± 0.002 Å
• b: 19.273 ± 0.002 Å
• c: 25.05 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11284.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No