Information card for entry 4075469

Structure parameters

• Formula: C40 H60 F3 N2 O3 S Ti
• Calculated formula: C40 H60 F3 N2 O3 S Ti
• SMILES: [Ti]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(C=C(C)C)OS(=O)(=O)C(F)(F)F
• Title of publication: Oxidatively Induced α-Hydrogen Abstraction. A Mild Protocol to Generate Terminal Titanium Alkylidenes Containing a β-Hydrogen
• Authors of publication: Bailey, Brad C.; Basuli, Falguni; Huffman, John C.; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3963
• a: 10.912 ± 0.009 Å
• b: 18.992 ± 0.016 Å
• c: 19.841 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4112 ± 6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2319
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.641
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No