Information card for entry 4025150

Structure parameters

• Formula: C50.9 H79.9 Cl0.21 F N12.9 O6
• Calculated formula: C50.9 H79.9 Cl0.2 F N12.9 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: 11.2721 ± 0.0014 Å
• b: 20.173 ± 0.002 Å
• c: 23.226 ± 0.003 Å
• α: 90°
• β: 91.96 ± 0.003°
• γ: 90°
• Cell volume: 5278.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No