Information card for entry 1552818

Structure parameters

• Formula: C36 H37 Cl3 N2 O6 Pd
• Calculated formula: C36 H37 Cl3 N2 O6 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1cc(c(OC)c(OC)c1)OC)C1c3c(cccc3)C2c2c1cccc2)c1cc(OC)c(OC)c(OC)c1)(Cl)C.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: 12.3985 ± 0.0002 Å
• b: 20.1081 ± 0.0005 Å
• c: 13.8378 ± 0.0003 Å
• α: 90°
• β: 92.7312 ± 0.0018°
• γ: 90°
• Cell volume: 3445.99 ± 0.13 ų
• Cell temperature: 150.08 ± 0.1 K
• Ambient diffraction temperature: 150.08 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No