Information card for entry 4089259

Structure parameters

• Formula: C52 H66 Cl2 O2 Si Ti
• Calculated formula: C52 H66 Cl2 O2 Si Ti
• SMILES: [cH]12[c]3([c]45[c]6([c]17c(ccc6OC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[Ti]16892357(Cl)([cH]2[c]1([c]6([Si]4(C)C)[c]18c(ccc([c]219)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)OC)C)Cl)C
• Title of publication: Titanocenes in Olefin Polymerization: Sustainable Catalyst System or an Extinct Species?
• Authors of publication: Machat, Martin R.; Jandl, Christian; Rieger, Bernhard
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1408
• a: 17.0174 ± 0.0009 Å
• b: 13.5503 ± 0.0009 Å
• c: 20.5662 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4742.4 ± 0.5 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No