Information card for entry 4089376

Structure parameters

• Formula: C34 H21 B F15 N
• Calculated formula: C34 H21 B F15 N
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2+]([C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2+]([C@H](C)c1ccccc1)[C@H](C)c1ccccc1
• Title of publication: Metal-Free Transfer Hydrogenation Catalysis by B(C6F5)3
• Authors of publication: Farrell, Jeffrey M.; Heiden, Zachariah M.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4497
• a: 10.5576 ± 0.0006 Å
• b: 11.9278 ± 0.0006 Å
• c: 24.2325 ± 0.0013 Å
• α: 90°
• β: 98.135 ± 0.002°
• γ: 90°
• Cell volume: 3020.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No