Information card for entry 7039553

Structure parameters

• Formula: C50 H75 F3 N O7.5 P2 S Ti
• Calculated formula: C44 H60 F3 N O6 P2 S Ti
• SMILES: [Ti]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(=O)([O]=C(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.O(CC)CC
• Title of publication: Metallo-Wittig chemistry of an alkylidene to form a terminal titanium oxo complex.
• Authors of publication: Solowey, Douglas P.; Kurogi, Takashi; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15894 - 15901
• a: 16.5327 ± 0.0012 Å
• b: 12.0477 ± 0.0008 Å
• c: 27.564 ± 0.002 Å
• α: 90°
• β: 97.271 ± 0.004°
• γ: 90°
• Cell volume: 5446.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No