Information card for entry 4516981

Structure parameters

• Formula: C38 H48 N6 Ti
• Calculated formula: C38 H48 N6 Ti
• SMILES: [Ti]1(N(C)C)(N(C)C)(N(C)C)[n]2c(c3c(cc(cc3C)C)C)cccc2c2n1c(cc2)c1nc(c2c(cc(cc2C)C)C)ccc1
• 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: 13.9945 ± 0.001 Å
• b: 14.8672 ± 0.0011 Å
• c: 17.6684 ± 0.0012 Å
• α: 73.736 ± 0.003°
• β: 87.627 ± 0.003°
• γ: 88.402 ± 0.003°
• Cell volume: 3525.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No