Information card for entry 1559041

Structure parameters

• Formula: C18 H17 Cl N2 Pd
• Calculated formula: C18 H17 Cl N2 Pd
• SMILES: C[Pd]1([N](=C(c2cccc[n]12)C)c1cccc2ccccc12)Cl
• Title of publication: Pd-Catalyzed CO/Vinyl Arene Copolymerization: when the Stereochemistry is Controlled by the Comonomer
• Authors of publication: Dall’Anese, Anna; Fiorindo, Mattia; Olivieri, Diego; Carfagna, Carla; Balducci, Gabriele; Alessio, Enzo; Durand, Jérôme; Milani, Barbara
• Journal of publication: Macromolecules
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 7783 - 7794
• a: 12.9481 ± 0.0005 Å
• b: 12.0822 ± 0.0003 Å
• c: 11.108 ± 0.0005 Å
• α: 90°
• β: 114.126 ± 0.005°
• γ: 90°
• Cell volume: 1585.96 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No