Information card for entry 4087666

Structure parameters

• Formula: C44 H51 F3 O3 Ti
• Calculated formula: C37 H43 F3 O3 Ti
• SMILES: [Ti]1234(F)(OC(=C(F)F)c5ccccc5)(OC(=C\C5(C(=C(C(=C5C)C)C)C)C)/c5ccc(OC)cc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 7.5108 ± 0.0004 Å
• b: 11.2738 ± 0.0005 Å
• c: 21.4377 ± 0.0011 Å
• α: 93.8914 ± 0.0019°
• β: 92.505 ± 0.002°
• γ: 92.18 ± 0.002°
• Cell volume: 1807.8 ± 0.16 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: 0.0579
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No