Information card for entry 7713120

Structure parameters

• Formula: C45 H38 B F6 N2
• Calculated formula: C45 H39 B F6 N2
• SMILES: Fc1c(n2c(c([n+](c2)c2c(F)cc(cc2C(c2ccccc2)c2ccccc2)C)C)C)c(cc(c1)C)C(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: C2-Symmetric Atropisomeric N-Heterocyclic Carbene-Palladium(II) Complexes: Synthesis, Chiral Resolution and Application in enantioselective α-Arylation of Amides
• Authors of publication: Kong, Lingyu; Chou, Yajie; ALBALAT, Muriel; Jean, Marion; Vanthuyne, Nicolas; Nava, Paola; Humbel, Stéphane; Clavier, Hervé
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 16.4939 ± 0.0014 Å
• b: 17.6838 ± 0.0006 Å
• c: 16.9141 ± 0.0011 Å
• α: 90°
• β: 118.57 ± 0.01°
• γ: 90°
• Cell volume: 4332.7 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1782
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2795
• Weighted residual factors for all reflections included in the refinement: 0.3322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No