Information card for entry 4086395

Structure parameters

• Formula: C19.5 H20.5 Cl2.5 N3 O Pd
• Calculated formula: C19.5 H20.5 Cl2.5 N3 O Pd
• SMILES: [Pd]12(=C3N(C=CN3Cc3[n]2cccc3)c2c(O1)ccc(c2)C(C)(C)C)Cl.ClC(Cl)Cl
• Title of publication: Synthesis, Structures, and Norbornene Polymerization Behavior of Palladium Complexes Bearing Tridentateo-Aryloxide-N-heterocyclic Carbene Ligands
• Authors of publication: Yang, Dandan; Tang, Yungang; Song, Haibin; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1392
• a: 14.918 ± 0.002 Å
• b: 20.541 ± 0.003 Å
• c: 21.377 ± 0.003 Å
• α: 76.799 ± 0.005°
• β: 83.368 ± 0.006°
• γ: 83.069 ± 0.006°
• Cell volume: 6304.6 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No