Information card for entry 4080547

Structure parameters

• Formula: C38 H26 B F15 N2
• Calculated formula: C38 H26 B F15 N2
• SMILES: [NH2+]1[C@@H]2CCCC[C@@H]2N[C@@H]([C@H]1c1ccccc1)c1ccccc1.[BH](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2+]1[C@H]2CCCC[C@H]2N[C@H]([C@@H]1c1ccccc1)c1ccccc1.[BH](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Metal-Free Hydrogenation ofN-Based Heterocycles
• Authors of publication: Mahdi, Tayseer; del Castillo, Jon Nathaniel; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1971
• a: 9.9895 ± 0.0004 Å
• b: 11.5666 ± 0.0005 Å
• c: 15.541 ± 0.0006 Å
• α: 90°
• β: 105.054 ± 0.002°
• γ: 90°
• Cell volume: 1734.05 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No