Information card for entry 7045636

Structure parameters

• Chemical name: [Pd(CH2CMe2C6H5)(κ3-N,N',O-OC6H4N=CH(2-C5H4N))]
• Formula: C28 H28 N2 O Pd
• Calculated formula: C28 H28 N2 O Pd
• SMILES: [Pd]12([n]3c(C=[N]2c2c(O1)cccc2)cccc3)CC(C)(C)c1ccccc1.c1ccccc1
• Title of publication: Mild and selective Pd-Ar protonolysis and C-H activation promoted by a ligand aryloxide group.
• Authors of publication: Behnia, Ava; Fard, Mahmood A.; Blacquiere, Johanna M.; Puddephatt, Richard J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3538 - 3548
• a: 6.515 ± 0.002 Å
• b: 18.388 ± 0.007 Å
• c: 18.995 ± 0.007 Å
• α: 90°
• β: 91.858 ± 0.01°
• γ: 90°
• Cell volume: 2274.4 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No