Information card for entry 7708832

Structure parameters

• Formula: C46 H62 N2 O4 Pd
• Calculated formula: C46 H62 N2 O4 Pd
• SMILES: [Pd]12(Oc3c(cc(cc3C[N]1(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=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: 13.3749 ± 0.0003 Å
• b: 10.4918 ± 0.0002 Å
• c: 16.3394 ± 0.0003 Å
• α: 90°
• β: 112.578 ± 0.001°
• γ: 90°
• Cell volume: 2117.13 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No