Information card for entry 7713119

Structure parameters

• Formula: C38 H41 Cl N2 Pd
• Calculated formula: C38 H41 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(C(=C(N3c3c(cc(cc3C)C)C)C)C)c3c(cc(cc3C)C)C(c3ccccc3)c3ccccc3)[CH2]=[CH]2C1
• 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: 16.3085 ± 0.0004 Å
• b: 10.0558 ± 0.0002 Å
• c: 23.0623 ± 0.0005 Å
• α: 90°
• β: 110.063 ± 0.002°
• γ: 90°
• Cell volume: 3552.59 ± 0.14 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No