Information card for entry 7053516

Structure parameters

• Formula: C40 H63 B F N
• Calculated formula: C40 H63 B F N
• SMILES: F[B](c1c(C)cc(cc1C)C)(c1c(cc(cc1C)C)C)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Comparative structural and thermodynamic studies of fluoride and cyanide binding by PhBMes2 and related triarylborane Lewis acids
• Authors of publication: Bresner, Christopher; Haynes, Cally J. E.; Addy, David A.; Broomsgrove, Alexander E. J.; Fitzpatrick, Philip; Vidovic, Dragoslav; Thompson, Amber L.; Fallis, Ian A.; Aldridge, Simon
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1652
• a: 10.3016 ± 0.0002 Å
• b: 19.496 ± 0.0003 Å
• c: 18.7092 ± 0.0004 Å
• α: 90°
• β: 94.4224 ± 0.0007°
• γ: 90°
• Cell volume: 3746.37 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No