Information card for entry 1520623

Structure parameters

• Formula: C22 H44 F0.5 N0.5 O7
• Calculated formula: C22 H44 F0.5 N0.5 O7
• Title of publication: Coordination diversity in hydrogen-bonded homoleptic fluoride‒alcohol complexes modulates reactivity
• Authors of publication: Engle, Keary M.; Pfeifer, Lukas; Pidgeon, George W.; Giuffredi, Guy T.; Thompson, Amber L.; Paton, Robert S.; Brown, John M.; Gouverneur, Véronique
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5293
• a: 25.1923 ± 0.0001 Å
• b: 9.6565 ± 0.0001 Å
• c: 10.6715 ± 0.0001 Å
• α: 90°
• β: 92.2457 ± 0.0005°
• γ: 90°
• Cell volume: 2594.06 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No