Information card for entry 7053517

Structure parameters

• Formula: C37 H51 B K N O6
• Calculated formula: C37 H51 B K N O6
• SMILES: [K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[N]#C[B](c1c(cc(cc1C)C)C)(c1ccccc1)c1c(C)cc(cc1C)C
• 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: 18.0486 ± 0.0002 Å
• b: 15.7241 ± 0.0001 Å
• c: 25.824 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7328.8 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No