Information card for entry 4075471

Structure parameters

• Formula: C31 H48 F3 N O3 P2 S Ti
• Calculated formula: C31 H47.5 F3 N O3 P2 S Ti
• 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: 9.9065 ± 0.0009 Å
• b: 20.0341 ± 0.0017 Å
• c: 18.2344 ± 0.0017 Å
• α: 90°
• β: 103.196 ± 0.003°
• γ: 90°
• Cell volume: 3523.4 ± 0.5 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No