Information card for entry 1552820

Structure parameters

• Formula: C33 H31 Cl5 N2 O2 Pd
• Calculated formula: C33 H31 Cl5 N2 O2 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1ccc(OC)cc1)C1c3c(C2c2c1cccc2)cccc3)c1ccc(OC)cc1)(Cl)C.ClCCl.ClCCl
• Title of publication: Enhancement on Alternating Copolymerization of Carbon Monoxide and Styrene by Dibenzobarrelene-Based α-Diimine Palladium Catalysts
• Authors of publication: Xiao, Zefan; Zheng, Handou; Du, Cheng; Zhong, Liu; Liao, Heng; Gao, Jie; Gao, Haiyang; Wu, Qing
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 22
• Pages of publication: 9110
• a: 9.908 ± 0.0007 Å
• b: 22.0742 ± 0.0018 Å
• c: 15.5558 ± 0.0014 Å
• α: 90°
• β: 99.976 ± 0.003°
• γ: 90°
• Cell volume: 3350.8 ± 0.5 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No