Information card for entry 7708826

Structure parameters

• Formula: C39 H56 N2 O4 Pd
• Calculated formula: C39 H56 N2 O4 Pd
• SMILES: [Pd]12(Oc3c(cc(cc3C[N]2(Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)CC(=O)OCC)C(C)(C)C)C(C)(C)C)[n]1ccccc1
• Title of publication: Amino acid-derived bisphenolate palladium complexes as C-C coupling catalysts
• Authors of publication: Fazekas, Eszter; Jenkins, David T.; Forbes, Andrew A.; Gallagher, Brendan; Rosair, Georgina; McIntosh, Ruaraidh D.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 23.5009 ± 0.0005 Å
• b: 5.8807 ± 0.0001 Å
• c: 28.0066 ± 0.0006 Å
• α: 90°
• β: 106.128 ± 0.001°
• γ: 90°
• Cell volume: 3718.23 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0229
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No