Information card for entry 7026879

Structure parameters

• Common name: (S,Δ,R)-(Tol2Bob)Ti(BINOL)
• Chemical name: (S,R,Δ)-(2,2'-Biphenyl-bis(4-p-tolyl-2,4-butanedionato))(1,1'-bi-2- naphtholato)titanium(IV)
• Formula: C54 H40 O6 Ti
• Calculated formula: C54 H40 O6 Ti
• SMILES: [Ti]1234(OC(=CC(=[O]2)c2ccc(cc2)C)Cc2c(cccc2)c2c(CC(=CC(=[O]3)c3ccc(cc3)C)O1)cccc2)Oc1c(c2c(O4)ccc3ccccc23)c2c(cc1)cccc2
• 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: 13.8132 ± 0.0003 Å
• b: 13.8132 ± 0.0003 Å
• c: 21.5907 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4119.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No