Information card for entry 1546991

Structure parameters

• Formula: C41 H47 Cl N2 Pd
• Calculated formula: C41 H47 Cl N2 Pd
• SMILES: C12C(C3c4ccccc4C1c1ccccc31)=[N]([Pd](C)(Cl)[N]=2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Precision Synthesis of Ethylene and Polar Monomer Copolymers by Palladium-Catalyzed Living Coordination Copolymerization
• Authors of publication: Zhong, Shuhuang; Tan, Yingxin; Zhong, Liu; Gao, Jie; Liao, Heng; Jiang, Long; Gao, Haiyang; Wu, Qing
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 15
• Pages of publication: 5661
• a: 19.785 ± 0.008 Å
• b: 10.825 ± 0.002 Å
• c: 18.145 ± 0.005 Å
• α: 90°
• β: 107.375 ± 0.008°
• γ: 90°
• Cell volume: 3708.8 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No