Information card for entry 4069387

Structure parameters

• Formula: C24 H31 N3 Pd
• Calculated formula: C24 H31 N3 Pd
• SMILES: [Pd]1(N(C(=CC(=[N]1c1c(cccc1C)C)C)C)c1c(cccc1C)C)([N]#CC)C
• Title of publication: Competitive Benzene C−H Bond Activation versus Olefin Insertion in a (Monomethyl)palladium(II) β-Diketiminate Complex
• Authors of publication: Lin, Bo-Lin; Bhattacharyya, Koyel X.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4400
• a: 7.9947 ± 0.0002 Å
• b: 11.0299 ± 0.0003 Å
• c: 14.0889 ± 0.0004 Å
• α: 72.019 ± 0.001°
• β: 86.219 ± 0.001°
• γ: 69.537 ± 0.001°
• Cell volume: 1105.89 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No