Information card for entry 7006551

Structure parameters

• Common name: Bis{1-[2'-(3'',5''-di-tert-butyl-2''-oxyphenethyl)phenyl]-3-p-tolylpropane- 1,3-dionato}titanium(IV) tetrakis (dichloromethane) solvate
• Formula: C68 H80 Cl8 O6 Ti
• Calculated formula: C68 H80 Cl8 O6 Ti
• SMILES: [Ti]1234(OC(=CC(=[O]1)c1c(CCc5c(O2)c(cc(c5)C(C)(C)C)C(C)(C)C)cccc1)c1ccc(cc1)C)OC(=CC(=[O]3)c1c(CCc2c(O4)c(cc(c2)C(C)(C)C)C(C)(C)C)cccc1)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A chelating beta-diketonate/phenoxide ligand and its coordination behavior toward titanium and scandium.
• Authors of publication: Schroeder, Tobias; Ugrinova, Vesela; Noll, Bruce C.; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 8
• Pages of publication: 1030 - 1040
• a: 13.1693 ± 0.0005 Å
• b: 14.4819 ± 0.0006 Å
• c: 18.8272 ± 0.0008 Å
• α: 69.077 ± 0.001°
• β: 88.78 ± 0.002°
• γ: 89.507 ± 0.002°
• Cell volume: 3353.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No