Information card for entry 4089260

Structure parameters

• Formula: C42 H48 O2 Si Ti
• Calculated formula: C42 H48 O2 Si Ti
• SMILES: C[Ti]123456789([cH]%10[c]2([c]4([c]26c(ccc([c]82%10)c2cc(cc(c2)C)C)OC)[Si]([c]25[c]3([cH]1[c]19[c]72c(ccc1c1cc(cc(c1)C)C)OC)C)(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: 26.0058 ± 0.0018 Å
• b: 9.8108 ± 0.0007 Å
• c: 18.285 ± 0.002 Å
• α: 90°
• β: 133.589 ± 0.002°
• γ: 90°
• Cell volume: 3379 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No