Information card for entry 4104286

Structure parameters

• Formula: C85 H84 B2 Cl2 F2 P2
• Calculated formula: C85 H84 B2 Cl2 F2 P2
• SMILES: [P+](c1ccc([B](F)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Cationic Boranes for the Complexation of Fluoride Ions in Water below the 4 ppm Maximum Contaminant Level
• Authors of publication: Youngmin Kim; François P. Gabbaï
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3363 - 3369
• a: 18.988 ± 0.004 Å
• b: 19.806 ± 0.004 Å
• c: 19.918 ± 0.004 Å
• α: 99.42 ± 0.03°
• β: 104.07 ± 0.03°
• γ: 99.53 ± 0.03°
• Cell volume: 7001 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No