Information card for entry 7713125

Structure parameters

• Formula: C44 H45 Cl N2 Pd
• Calculated formula: C44 H45 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(C(=C(N3c3c(cc(cc3C)C)C)C)C)c3c(cc(cc3C(c3ccccc3)c3ccccc3)C)C)C[CH]2=[CH]1c1ccccc1
• 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: 13.6877 ± 0.0003 Å
• b: 16.4427 ± 0.0003 Å
• c: 16.8054 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.27 ± 0.14 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No