Information card for entry 4089371

Structure parameters

• Common name: HOLRC40
• Formula: C47 H65 B F4 N2
• Calculated formula: C47 H65 B F4 N2
• SMILES: c1n(cc[n+]1c1c(cc(cc1C(C)C)C12CC3CC(C1)CC(C2)C3)C(C)C)c1c(cc(cc1C(C)C)C12CC3CC(C1)CC(C2)C3)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Remote Substitution onN-Heterocyclic Carbenes Heightens the Catalytic Reactivity of Their Palladium Complexes
• Authors of publication: Dible, Benjamin R.; Cowley, Ryan E.; Holland, Patrick L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5123
• a: 15.825 ± 0.003 Å
• b: 11.27 ± 0.002 Å
• c: 23.343 ± 0.005 Å
• α: 90°
• β: 104.498 ± 0.004°
• γ: 90°
• Cell volume: 4030.6 ± 1.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No