Information card for entry 4072521

Structure parameters

• Chemical name: [2-[1-[[2,6-di(1-methylethyl)phenyl]amino-κN]-2-phenylethyl] phenolato(2-)-κO][2-[[[2,6-di(1-methylethyl)phenyl]imino-κN]methyl] phenolato-κO](phenylmethyl)titanium(IV)
• Formula: C52 H58 N2 O2 Ti
• Calculated formula: C52 H58 N2 O2 Ti
• SMILES: [Ti]12(Oc3c(C(N2c2c(C(C)C)cccc2C(C)C)Cc2ccccc2)cccc3)(Oc2ccccc2C=[N]1c1c(C(C)C)cccc1C(C)C)Cc1ccccc1
• Title of publication: Hafnium Bis(phenoxyimino) Dibenzyl Complexes and Their Activation toward Olefin Polymerization
• Authors of publication: Axenov, Kirill V.; Klinga, Martti; Lehtonen, Olli; Koskela, Harri T.; Leskelä, Markku; Repo, Timo
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 1444
• a: 20.734 ± 0.001 Å
• b: 12.02 ± 0.001 Å
• c: 20.224 ± 0.001 Å
• α: 90°
• β: 117.8 ± 0.01°
• γ: 90°
• Cell volume: 4458.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1464
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No