Information card for entry 7030257

Structure parameters

• Formula: C56 H88 O8 Ti2
• Calculated formula: C56 H88 O8 Ti2
• SMILES: CC(C)O[Ti]1(Oc2c(cc(C(c3ccccc3)(C)C)cc2)C(C)(C)C)([O](C(C)C)[Ti](Oc2c(cc(C(c3ccccc3)(C)C)cc2)C(C)(C)C)([O]1C(C)C)(OC(C)C)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: 14.6692 ± 0.0009 Å
• b: 16.975 ± 0.001 Å
• c: 11.3986 ± 0.0007 Å
• α: 90°
• β: 97.659 ± 0.006°
• γ: 90°
• Cell volume: 2813 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections: 0.1545
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9362
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No