Information card for entry 4129492

Structure parameters

• Formula: C45 H56 N P3 Ti
• Calculated formula: C45 H56 N P3 Ti
• SMILES: [Ti]123([P](c4c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c4)C)(C(C)C)C(C)C)(P(c1ccccc1)(c1ccccc1)=C3)c1ccccc1
• 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: 9.2945 ± 0.0002 Å
• b: 10.7341 ± 0.0003 Å
• c: 20.5843 ± 0.0005 Å
• α: 81.128 ± 0.002°
• β: 85.617 ± 0.002°
• γ: 85.953 ± 0.002°
• Cell volume: 2019.55 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0923
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No