Information card for entry 1520624

Structure parameters

• Formula: C28 H64 F N O4
• Calculated formula: C28 H64 F N O4
• SMILES: OC(C)(C)C(O)(C)C.OC(C)(C)C(O)(C)C.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 18.6017 ± 0.0003 Å
• b: 18.6158 ± 0.0003 Å
• c: 19.1084 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6616.96 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0558
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No