Information card for entry 1550895

Structure parameters

• Formula: C55 H63 Cl N2 O12 Pd
• Calculated formula: C55 H63 Cl N2 O12 Pd
• SMILES: [Pd]1([N](=C(C(=[N]1c1cc(OC)c(OC)cc1C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1)C)C)c1cc(OC)c(OC)cc1C(c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1)(Cl)C
• Title of publication: Preparation and in situ chain-end-functionalization of branched ethylene oligomers by monosubstituted α-diimine nickel catalysts
• Authors of publication: Ma, Xin; Hu, Xiaoqiang; Zhang, Yixin; Mu, Hongliang; Cui, Lei; Jian, Zhongbao
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 2596
• a: 22.26 Å
• b: 22.2598 ± 0.0005 Å
• c: 25.7392 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12753.9 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No