Information card for entry 1520622

Structure parameters

• Formula: C38.39 H77.58 F N O12
• Calculated formula: C38.388 H77.572 F N O12
• SMILES: [F-].O[C@@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C.O[C@@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.CCCCCC
• 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: 18.978 ± 0.0002 Å
• b: 24.2645 ± 0.0002 Å
• c: 10.3218 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4753.1 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No