Information card for entry 1520626

Structure parameters

• Formula: C49 H80 F N O7
• Calculated formula: C49 H80 F N O7
• SMILES: [F-].OC1(OC(c2c1cccc2)(C)C)C.OC1(OC(c2c1cccc2)(C)C)C.OC1(OC(c2c1cccc2)(C)C)C.O.[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: 8.7551 ± 0.00001 Å
• b: 12.7463 ± 0.00001 Å
• c: 22.1115 ± 0.0002 Å
• α: 90°
• β: 92.0698 ± 0.0006°
• γ: 90°
• Cell volume: 2465.93 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9982
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No