Information card for entry 7002093

Structure parameters

• Common name: (Pd(DIMesMe)(CH3)(CO))(BF4)
• Formula: C27 H31 B F4 N4 O Pd
• Calculated formula: C27 H31 B F4 N4 O Pd
• SMILES: [Pd]1(=C2N(C=CN2CN2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C#[O].[B](F)(F)(F)[F-]
• Title of publication: Direct observation of a carbonylation reaction relevant to CO/alkene copolymerization in a methylpalladium carbonyl complex containing a bis(N-heterocyclic carbene) ligand
• Authors of publication: Subramanium, Sri S.; Slaughter, LeGrande M.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6930
• a: 10.7458 ± 0.0003 Å
• b: 12.1565 ± 0.0004 Å
• c: 12.6369 ± 0.0004 Å
• α: 68.23 ± 0.002°
• β: 73.986 ± 0.002°
• γ: 67.495 ± 0.002°
• Cell volume: 1398.94 ± 0.08 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No