Information card for entry 4514080

Structure parameters

• Formula: C38 H52 N2 O2 Pd
• Calculated formula: C38 H52 N2 O2 Pd
• SMILES: [Pd]1([N](c2c(cccc2C(C)C)C(C)C)=CC=[N]1c1c(cccc1C(C)C)C(C)C)(OC(=O)C(C)(C)C)c1ccc(cc1)C
• Title of publication: Ligand-Promoted Direct C‒H Arylation of Simple Arenes: Evidence for a Cooperative Bimetallic Mechanism
• Authors of publication: Kim, Jaewoon; Hong, Soon Hyeok
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3336
• a: 12.47076 ± 0.00008 Å
• b: 21.63215 ± 0.00013 Å
• c: 13.10657 ± 0.00008 Å
• α: 90°
• β: 99.47 ± 0.0006°
• γ: 90°
• Cell volume: 3487.57 ± 0.04 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0259
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No