Information card for entry 1549478

Structure parameters

• Chemical name: [Pd(PCy3)(Dipp-BDIAl)2]
• Formula: C85 H136 Al2 N4 P Pd
• Calculated formula: C85 H136 Al2 N4 P Pd
• Title of publication: Room temperature catalytic carbon-hydrogen bond alumination of unactivated arenes: mechanism and selectivity.
• Authors of publication: Hooper, Thomas N.; Garçon, Martí; White, Andrew J. P.; Crimmin, Mark R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5435 - 5440
• a: 13.2046 ± 0.0008 Å
• b: 14.1589 ± 0.0011 Å
• c: 23.4405 ± 0.0011 Å
• α: 94.72 ± 0.005°
• β: 98.247 ± 0.004°
• γ: 108.643 ± 0.006°
• Cell volume: 4071.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No