Information card for entry 4305017

Structure parameters

• Formula: C42 H65 Al N2 O Ti
• Calculated formula: C42 H65 Al N2 O Ti
• SMILES: [Ti]1234(O[Al]5(N(C(=CC(=[N]5c5c(cccc5C(C)C)C(C)C)C)C)c5c(cccc5C(C)C)C(C)C)C)(C)(C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: From Unstable to Stable: Half-Metallocene Catalysts for Olefin Polymerization
• Authors of publication: Prabhuodeyara M. Gurubasavaraj; Herbert W. Roesky; Bijan Nekoueishahraki; Aritra Pal; Regine Herbst-Irmer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5324 - 5331
• a: 12.033 ± 0.001 Å
• b: 19.076 ± 0.002 Å
• c: 17.519 ± 0.001 Å
• α: 90°
• β: 96.79 ± 0.01°
• γ: 90°
• Cell volume: 3993.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No