Information card for entry 4086646

Structure parameters

• Formula: C36 H42 N2 O Pd
• Calculated formula: C36 H42 N2 O Pd
• SMILES: [Pd]12([N](=CC=[N]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)Oc1c(C(C2)(C)C)cccc1.c1ccccc1
• Title of publication: Selective Oxygen Atom Insertion into an Aryl‒Palladium Bond
• Authors of publication: Behnia, Ava; Boyle, Paul D.; Blacquiere, Johanna M.; Puddephatt, Richard J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2645
• a: 9.8813 ± 0.0019 Å
• b: 22.647 ± 0.007 Å
• c: 13.939 ± 0.004 Å
• α: 90°
• β: 95.725 ± 0.009°
• γ: 90°
• Cell volume: 3103.7 ± 1.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0638
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No