Information card for entry 1552819

Structure parameters

• Formula: C33 H31 Cl N2 O4 Pd
• Calculated formula: C33 H31 Cl N2 O4 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1cc(OC)cc(OC)c1)C1c3ccccc3C2c2ccccc12)c1cc(OC)cc(OC)c1)(Cl)C
• 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: 11.3673 ± 0.0004 Å
• b: 12.5081 ± 0.0004 Å
• c: 20.9652 ± 0.0007 Å
• α: 90°
• β: 103.048 ± 0.003°
• γ: 90°
• Cell volume: 2903.94 ± 0.17 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0424
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No