Information card for entry 7019755

Structure parameters

• Formula: C25 H22 B F10 N3 S
• Calculated formula: C25 H22 B F10 N3 S
• SMILES: S=C1n2[n]([B](N1C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c(cc2C(C)(C)C)C(C)(C)C
• 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: 10.1128 ± 0.0002 Å
• b: 12.5196 ± 0.0002 Å
• c: 20.7678 ± 0.0004 Å
• α: 90°
• β: 97.885 ± 0.002°
• γ: 90°
• Cell volume: 2604.51 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No