Information card for entry 7028368

Structure parameters

• Formula: C33 H28 B Cl4 F15 N2
• Calculated formula: C33 H28 B Cl4 F15 N2
• SMILES: [B](F)(c1c(F)c(F)c(c2n(c(c([n+]2C(C)(C)C)C)C)C(C)(C)C)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl.ClCCl
• Title of publication: Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems.
• Authors of publication: Theuergarten, Eileen; Bannenberg, Thomas; Walter, Marc D.; Holschumacher, Dirk; Freytag, Matthias; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1651 - 1662
• a: 14.2431 ± 0.0002 Å
• b: 10.0854 ± 0.0002 Å
• c: 25.7808 ± 0.0004 Å
• α: 90°
• β: 96.352 ± 0.002°
• γ: 90°
• Cell volume: 3680.61 ± 0.11 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: 0.0479
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No