Information card for entry 4081858

Structure parameters

• Formula: C27 H37 B F4 N O P
• Calculated formula: C27 H37 B F4 N O P
• SMILES: [P+]1(c2ccccc2N(c2ccccc2)[C@@H]1OCC)(C1CCCCC1)C1CCCCC1.[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: 8.605 ± 0.0005 Å
• b: 14.4373 ± 0.0008 Å
• c: 21.6605 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No