Information card for entry 4080542

Structure parameters

• Formula: C28 H21 B F15 N
• Calculated formula: C27.48 H19.21 B F14.6 N0.95
• 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+]1[C@@H](CC[C@H]2CCCC[C@@H]12)C.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+]1[C@H](CC[C@@H]2CCCC[C@H]12)C
• 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: 9.5967 ± 0.0015 Å
• b: 10.8364 ± 0.0015 Å
• c: 14.143 ± 0.002 Å
• α: 75.929 ± 0.005°
• β: 80.009 ± 0.006°
• γ: 76.629 ± 0.005°
• Cell volume: 1377.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No