Information card for entry 7019754

Structure parameters

• Formula: C28 H28 B F10 N3 O
• Calculated formula: C28 H28 B F10 N3 O
• SMILES: [B]1([n]2n(c(cc2C(C)(C)C)C(C)(C)C)/C(=N/C(C)(C)C)O1)(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: 10.9606 ± 0.0004 Å
• b: 19.1668 ± 0.0006 Å
• c: 14.3458 ± 0.0004 Å
• α: 90°
• β: 102.93 ± 0.004°
• γ: 90°
• Cell volume: 2937.34 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No