Information card for entry 1549475

Structure parameters

• Chemical name: [(Mes-BDIAl)HPd(PCy3)]2
• Formula: C82 H126 Al2 N4 P2 Pd2
• Calculated formula: C82 H126 Al2 N4 P2 Pd2
• SMILES: [Pd]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)[Al]3([Pd]4([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[Al]51([N](=C(C=C(N5c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[H]4)([N](=C(C=C(N3c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[H]2
• 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: 12.8924 ± 0.0006 Å
• b: 13.4295 ± 0.0006 Å
• c: 13.7975 ± 0.0006 Å
• α: 110.488 ± 0.004°
• β: 112.313 ± 0.004°
• γ: 100.712 ± 0.004°
• Cell volume: 1925.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0434
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No