Information card for entry 4080544

Structure parameters

• Formula: C28 H21 B F15 N
• Calculated formula: C28 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+]1CCC[C@@H]2CCC[C@@H]([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+]1CCC[C@H]2CCC[C@H]([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: 9.7752 ± 0.0004 Å
• b: 12.058 ± 0.0004 Å
• c: 12.112 ± 0.0005 Å
• α: 102.296 ± 0.002°
• β: 100.079 ± 0.002°
• γ: 90.901 ± 0.002°
• Cell volume: 1371.27 ± 0.09 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: 0.0461
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No