Information card for entry 4087665

Structure parameters

• Formula: C66.26 H71.47 F6 O7 Ti
• Calculated formula: C66.264 H71.472 F6 O7 Ti
• SMILES: [Ti]12345(OC(C(O1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(OC(=C\C1(C(=C(C(=C1C)C)C)C)C)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c1(ccccc1)C.CCCCC
• Title of publication: Facile C‒H, C‒F, C‒Cl, and C‒C Activation by Oxatitanacyclobutene Complexes
• Authors of publication: Nguyen, Trang T.; Bertke, Jeffery A.; Gray, Danielle L.; Hull, Kami L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4190
• a: 11.695 ± 0.002 Å
• b: 14.142 ± 0.002 Å
• c: 17.854 ± 0.003 Å
• α: 90.607 ± 0.008°
• β: 98.046 ± 0.009°
• γ: 97.865 ± 0.009°
• Cell volume: 2895 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1309
• 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: Yes
• Has Fobs: No