Information card for entry 7030253

Structure parameters

• Formula: C24 H26 N2 O4 Ti
• Calculated formula: C24 H26 N2 O4 Ti
• SMILES: [Ti]12(Oc3cccc4ccc[n]1c34)(Oc1cccc3ccc[n]2c13)(OC(C)C)OC(C)C
• Title of publication: New bis(aryloxy)-Ti(IV) complexes and their use for the selective dimerization of ethylene to 1-butene.
• Authors of publication: Grasset, Fabien; Cazaux, Jean-Benoît; Magna, Lionel; Braunstein, Pierre; Oliver-Bourbigou, Hélène
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10396 - 10404
• a: 11.1702 ± 0.0002 Å
• b: 14.4223 ± 0.0005 Å
• c: 15.9597 ± 0.0005 Å
• α: 90°
• β: 114.419 ± 0.002°
• γ: 90°
• Cell volume: 2341.11 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No