Information card for entry 2231219

Structure parameters

• Chemical name: μ-Oxido-bis{bis[(pentafluorophenyl)methanolato](η^5^- pentamethylcyclopentadienyl)titanium(IV)}
• Formula: C48 H38 F20 O5 Ti2
• Calculated formula: C48 H38 F20 O5 Ti2
• SMILES: [Ti]1234(OCc5c(c(c(c(c5F)F)F)F)F)(OCc5c(c(c(c(c5F)F)F)F)F)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)O[Ti]1234(OCc5c(c(c(c(c5F)F)F)F)F)(OCc5c(c(c(c(c5F)F)F)F)F)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: μ-Oxido-bis{bis[(pentafluorophenyl)methanolato](η^5^-pentamethylcyclopentadienyl)titanium(IV)}
• Authors of publication: Lee, Junseong; Kim, Youngjo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1104
• a: 11.371 ± 0.002 Å
• b: 16.113 ± 0.003 Å
• c: 27.34 ± 0.006 Å
• α: 90°
• β: 90.75 ± 0.03°
• γ: 90°
• Cell volume: 5008.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1422
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes