Information card for entry 7010992

Structure parameters

• Formula: C44 H56 N4 O2 Ti2
• Calculated formula: C44 H52 N4 O2 Ti2
• SMILES: c1cccc2C(C)=c3ccccn3[Ti]34567([n]12)(O[Ti]1289%10(n%11ccccc%11=C(C)c%11cccc[n]1%11)(O3)[c]1([c]9([c]%10([c]8([c]21C)C)C)C)C)[c]1([c]6([c]7([c]5([c]41C)C)C)C)C
• Title of publication: Isolation and characterization of the first bis(2-pyridyl)carbyltitanium(IV) complex derived from the C‒O bond cleavage of the alkoxide ligand in Cp*TiMe2(OCMePy2). X-Ray crystal structure of [Cp*Ti(μ-O)(CMePy2)]2 (Cp* = C5Me5)
• Authors of publication: Rosa Fandos; Carolina Hernández; Antonio Otero; Ana Rodríguez; Maria José Ruiz; Pilar Terreros
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 11 - 13
• a: 11.034 ± 0.002 Å
• b: 10.346 ± 0.003 Å
• c: 16.992 ± 0.007 Å
• α: 90°
• β: 103.96 ± 0.01°
• γ: 90°
• Cell volume: 1882.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1913
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No