Information card for entry 4086644

Structure parameters

• Formula: C20 H24 Br2 N2 Pd
• Calculated formula: C20 H24 Br2 N2 Pd
• SMILES: C1C=[N]([Pd]([N]=1c1c(cc(cc1C)C)C)(Br)Br)c1c(cc(cc1C)C)C
• 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: 17.252 ± 0.004 Å
• b: 17.252 Å
• c: 14.344 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4269.2 ± 1.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No