Information card for entry 1520630

Structure parameters

• Formula: C60 H80 F N O2
• Calculated formula: C60 H80 F N O2
• SMILES: Cc1ccc(C(c2ccc(cc2)C)(c2ccc(cc2)C)O)cc1.C(c1ccc(cc1)C)(c1ccc(cc1)C)(c1ccc(cc1)C)O.[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: 13.4717 ± 0.0003 Å
• b: 17.5643 ± 0.0004 Å
• c: 24.8506 ± 0.0005 Å
• α: 78.8655 ± 0.0019°
• β: 80.5422 ± 0.0017°
• γ: 69.645 ± 0.002°
• Cell volume: 5379 ± 0.2 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: 0.0502
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9911
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No