Information card for entry 4081856

Structure parameters

• Formula: C35 H44 B F4 N2 P
• Calculated formula: C35 H44 B F4 N2 P
• SMILES: [P+]1(c2c(N3CCN(C13)c1ccccc1)cccc2)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3.[B](F)(F)(F)[F-]
• 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: 11.3006 ± 0.0002 Å
• b: 19.976 ± 0.0003 Å
• c: 13.2786 ± 0.0002 Å
• α: 90°
• β: 90.086 ± 0.001°
• γ: 90°
• Cell volume: 2997.52 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No