Information card for entry 1559571

Structure parameters

• Formula: C44 H53 Cl3 N2 O2 Pd
• Calculated formula: C44 H53 Cl3 N2 O2 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)[C@@H]1c3c([C@H]2c2cccc(OC)c12)c(OC)ccc3)c1c(C(C)C)cccc1C(C)C)(Cl)C.ClCCl.[Pd]1([N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)[C@H]1c3c([C@@H]2c2cccc(OC)c12)c(OC)ccc3)c1c(C(C)C)cccc1C(C)C)(Cl)C.ClCCl
• Title of publication: Combining hydrogen bonding interactions with steric and electronic modifications for thermally robust α-diimine palladium catalysts toward ethylene (co)polymerization
• Authors of publication: Zheng, Handou; Zhong, Liu; Du, Cheng; Du, Wenbo; Cheung, Chi Shing; Ruan, Jingjing; Gao, Haiyang
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 124 - 135
• a: 11.7251 ± 0.0004 Å
• b: 18.4561 ± 0.0006 Å
• c: 19.821 ± 0.0006 Å
• α: 90°
• β: 101.805 ± 0.003°
• γ: 90°
• Cell volume: 4198.5 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No