Information card for entry 7053518

Structure parameters

• Formula: C80 H106 B2 K2 N4 O12
• Calculated formula: C80 H106 B2 K2 N4 O12
• SMILES: C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CCO1[K]23456.[B](C#N)(c1c(cc(cc1C)C)C)(c1ccccc1C#Cc1c([B](C#N)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc1)c1c(C)cc(cc1C)C.C(#N)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CCO1[K]23456.C(#N)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: 12.5667 ± 0.0002 Å
• b: 13.3168 ± 0.0003 Å
• c: 13.9064 ± 0.0003 Å
• α: 102.277 ± 0.001°
• β: 110.042 ± 0.001°
• γ: 109.954 ± 0.001°
• Cell volume: 1906.52 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.098
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9399
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No