Information card for entry 4081857

Structure parameters

• Formula: C43 H62 B F4 N2 O P
• Calculated formula: C43 H62 B F4 N2 O P
• SMILES: [P+]1(c2c(N(C1OCC)CCNc1c(cccc1C(C)C)C(C)C)cccc2)(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)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: 10.6353 ± 0.0001 Å
• b: 13.9417 ± 0.0002 Å
• c: 14.0006 ± 0.0002 Å
• α: 100.168 ± 0.001°
• β: 100.558 ± 0.001°
• γ: 97.889 ± 0.001°
• Cell volume: 1977.63 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No