Information card for entry 4129493

Structure parameters

• Formula: C46 H65 F3 N O3 P3 S Ti
• Calculated formula: C46 H65 F3 N O3 P3 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)(OS(=O)(=O)C(F)(F)F)=C=P(c1ccccc1)(c1ccccc1)C.CCCCC
• Title of publication: Phosphinoalkylidene and -alkylidyne Complexes of Titanium: Intermolecular C-H Bond Activation and Dehydrogenation Reactions.
• Authors of publication: Kamitani, Masahiro; Pinter, Balazs; Searles, Keith; Crestani, Marco G.; Hickey, Anne; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11872 - 11875
• a: 12.0451 ± 0.0003 Å
• b: 12.2244 ± 0.0003 Å
• c: 33.1063 ± 0.0008 Å
• α: 90.733 ± 0.002°
• β: 92.266 ± 0.002°
• γ: 100.574 ± 0.002°
• Cell volume: 4787.2 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No