Information card for entry 1520619

Structure parameters

• Formula: C22 H50 Cl2 F N O4
• Calculated formula: C22 H50 Cl2 F N O4
• SMILES: ClCCl.[F-].OCC(CO)(CO)CO.[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: 9.9446 ± 0.0003 Å
• b: 18.0891 ± 0.0007 Å
• c: 15.7361 ± 0.0006 Å
• α: 90°
• β: 103.523 ± 0.004°
• γ: 90°
• Cell volume: 2752.27 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections: 0.1507
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9859
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No