Information card for entry 4081859

Structure parameters

• Formula: C31 H44 B F4 N2 P
• Calculated formula: C31 H44 B F4 N2 P
• Title of publication: New Phosphine-Functionalized NHC Ligands: Discovery of an Effective Catalyst for the Room-Temperature Amination of Aryl Chlorides with Primary and Secondary Amines
• Authors of publication: Wheaton, Craig A.; Bow, John-Paul J.; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6148
• a: 12.8487 ± 0.0004 Å
• b: 13.8907 ± 0.0004 Å
• c: 34.2663 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6115.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No