Information card for entry 7026882

Structure parameters

• Common name: (S,Δ,R,R)-(Tol2Bob)Ti(Taddol)
• Chemical name: (S,Δ)-(2,2'-Biphenyl-bis(4-p-tolyl-2,4-butanedionato))titanium(IV)- (R,R-Taddol)
• Formula: C65 H56 O8 Ti
• Calculated formula: C65 H56 O8 Ti
• SMILES: [Ti]1234(OC(=CC(=[O]1)c1ccc(cc1)C)Cc1c(cccc1)c1c(CC(=CC(=[O]3)c3ccc(cc3)C)O2)cccc1)OC([C@@H]1OC(O[C@H]1C(O4)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Optically active bis(β-diketonate) complexes of titanium.
• Authors of publication: Kongprakaiwoot, Natcharee; Armstrong, Jack B.; Noll, Bruce C.; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10105 - 10115
• a: 9.1257 ± 0.0003 Å
• b: 11.5661 ± 0.0004 Å
• c: 13.5882 ± 0.0005 Å
• α: 65.765 ± 0.002°
• β: 74.173 ± 0.002°
• γ: 87.031 ± 0.002°
• Cell volume: 1255.28 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No