Information card for entry 7019757

Structure parameters

• Formula: C27.5 H25 B F10 N2 O
• Calculated formula: C24 H21 B F10 N2 O
• SMILES: [B]1([n]2n(c(cc2C(C)(C)C)C(C)(C)C)CO1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Fixation of carbon dioxide and related small molecules by a bifunctional frustrated pyrazolylborane Lewis pair.
• Authors of publication: Theuergarten, Eileen; Schlösser, Janin; Schlüns, Danny; Freytag, Matthias; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9101 - 9110
• a: 9.2377 ± 0.0006 Å
• b: 11.5573 ± 0.001 Å
• c: 13.2013 ± 0.0012 Å
• α: 73.287 ± 0.008°
• β: 86.45 ± 0.006°
• γ: 83.35 ± 0.006°
• Cell volume: 1340.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No