Information card for entry 4516979

Structure parameters

• Formula: C80 H78 N5 Si2 Y
• Calculated formula: C80 H78 N5 Si2 Y
• SMILES: [Y]12(n3c4c(cc3)cccc4)(n3c4c(cccc4)cc3)[n]3c(cccc3c3c4c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5ccccc35)cccc4)c3n2c(c2[n]1c(c1c4c(c(c5c1cccc5)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc4)ccc2)cc3
• Title of publication: Early Metal Di(pyridyl) Pyrrolide Complexes with Second Coordination Sphere Arene-π Interactions: Ligand Binding and Ethylene Polymerization.
• Authors of publication: Sampson, Jessica; Choi, Gyeongshin; Akhtar, Muhammed Naseem; Jaseer, E. A.; Theravalappil, Rajesh; Garcia, Nestor; Agapie, Theodor
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 15879 - 15892
• a: 12.1287 ± 0.0007 Å
• b: 22.4625 ± 0.0013 Å
• c: 24.6736 ± 0.0014 Å
• α: 90°
• β: 90.137 ± 0.003°
• γ: 90°
• Cell volume: 6722.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No