Information card for entry 1520625

Structure parameters

• Formula: C56 H64 F N O4
• Calculated formula: C56 H64 F N O4
• SMILES: Oc1ccc2ccccc2c1c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1c1c(O)ccc2ccccc12.[N+](CCCC)(CCCC)(CCCC)CCCC.[F-]
• 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: 10.6859 ± 0.0001 Å
• b: 12.6528 ± 0.0001 Å
• c: 34.797 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4704.78 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9641
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No