Information card for entry 4089261

Structure parameters

• Formula: C54 H72 O2 Si Ti
• Calculated formula: C54 H72 O2 Si Ti
• SMILES: [cH]12[c]3([c]4([c]56[c]17c(ccc5OC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[Si]([c]15[Ti]89%1023467(C)([cH]([c]18C)[c]19[c]5%10c(ccc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)OC)C)(C)C)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: 17.0522 ± 0.0007 Å
• b: 13.6012 ± 0.0006 Å
• c: 20.6542 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4790.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No