Information card for entry 1520628

Structure parameters

• Formula: C55 H72 F N O3
• Calculated formula: C55 H72 F N O3
• SMILES: [F-].OC(c1ccccc1)c1ccccc1.OC(c1ccccc1)c1ccccc1.OC(c1ccccc1)c1ccccc1.[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: 9.4953 ± 0.0001 Å
• b: 12.1501 ± 0.0002 Å
• c: 21.4618 ± 0.0004 Å
• α: 81.8444 ± 0.0006°
• β: 89.1604 ± 0.0006°
• γ: 78.5486 ± 0.0007°
• Cell volume: 2401.96 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1278
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No