Information card for entry 1520627

Structure parameters

• Formula: C73 H78 F N O3
• Calculated formula: C73 H78 F N O3
• SMILES: [F-].OC1(c2ccccc2c2c1cccc2)c1ccccc1.OC1(c2ccccc2c2c1cccc2)c1ccccc1.OC1(c2ccccc2c2c1cccc2)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: 14.5683 ± 0.0001 Å
• b: 19.9837 ± 0.0002 Å
• c: 20.7534 ± 0.0002 Å
• α: 91.2454 ± 0.0007°
• β: 94.4191 ± 0.0007°
• γ: 103.901 ± 0.0008°
• Cell volume: 5842.46 ± 0.09 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: 0.0429
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9862
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No