Information card for entry 2216139

Structure parameters

• Common name: (<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine)dichloro(2,2-dimethyl-α, α,α',α'-tetraphenyl-1,3-dioxolane-4,5-methanolato)titanium(IV) or Ti-TADDOLate
• Chemical name: Dichlorido(<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine-κ^2^N,N')[(2,2- dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-κ^2^O,O']titanium(IV)
• Formula: C47 H44 Cl2 N2 O4 Ti
• Calculated formula: C47 H44 Cl2 N2 O4 Ti
• SMILES: [Ti]12(Cl)(Cl)(OC([C@@H]3OC(O[C@H]3C(O1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)[N](CC[N]2=Cc1ccccc1)=Cc1ccccc1
• Title of publication: Dichlorido(<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')[(2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-κ^2^<i>O</i>,<i>O</i>']titanium(IV)
• Authors of publication: Chen, Chien-An; Chiang, Liang-Ying; Gau, Han-Mou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2842 - m2843
• a: 9.9044 ± 0.0009 Å
• b: 18.8261 ± 0.0017 Å
• c: 23.238 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4333 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes