Information card for entry 1549868

Structure parameters

• Formula: C20 H20 Cl N3 O2 Pd
• Calculated formula: C20 H20 Cl N3 O2 Pd
• SMILES: [Pd]12(N(c3c(cccc3)C3=[N]2[C@H](CO3)C)c2c(C3=[N]1[C@H](CO3)C)cccc2)Cl
• Title of publication: Polymerization of 1-chloro-2-phenylacetylene by cationic monoanionic tridentate (S,S)-bis(oxazolinylphenyl)amido-ligated palladium catalysts: is it a coordination‒insertion mechanism?
• Authors of publication: Wu, Xiaolu; Yang, Zhi; Yan, Xinwen; Zhang, Pengfei; Wang, Lin; Guo, Ge; Dong, Yuping; Li, Xiaofang
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 39
• Pages of publication: 4856
• a: 10.7684 ± 0.0011 Å
• b: 9.0383 ± 0.0009 Å
• c: 10.859 ± 0.0011 Å
• α: 90°
• β: 118.567 ± 0.003°
• γ: 90°
• Cell volume: 928.22 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No