Information card for entry 1565786

Structure parameters

• Formula: C58 H80 F12 O8 Ti2
• Calculated formula: C58 H80 F12 O8 Ti2
• SMILES: c12c(cc(cc1C13CC4CC(C1)CC(C3)C4)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)O[Ti]1(O2)(OC(C)C)[O](C(C)C)[Ti]2(Oc3c(cc(cc3C34CC5CC(C3)CC(C4)C5)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)O2)(OC(C)C)[O]1C(C)C
• Title of publication: Novel alkoxo-titanium(IV) complexes with fluorinated 2-hydroxymethylphenol derivatives as catalysts for the formation of ultra-high molecular weight polyethylene nascent reactor powders
• Authors of publication: Tuskaev, Vladislav A.; Gagieva, Svetlana Ch.; Kurmaev, Dmitry A.; Zubkevich, Sergei V.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Mikhaylik, Elena S.; Golubev, Evgenii K.; Buzin, Mikhail I.; Nikiforova, Galina G.; Vasil'ev, Viktor G.; Zvukova, Tamara M.; Bulychev, Boris M.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119159
• a: 27.043 ± 0.002 Å
• b: 9.837 ± 0.0012 Å
• c: 21.777 ± 0.002 Å
• α: 90°
• β: 94.61 ± 0.02°
• γ: 90°
• Cell volume: 5774.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.79373 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No