Information card for entry 7103734

Structure parameters

• Formula: C47 H70 F3 N3 O3 S Ti
• Calculated formula: C47 H66.5 F3 N3 O3 S Ti
• Title of publication: Snapshots of an oxidatively induced alpha-hydrogen abstraction reaction to prepare a terminal and four-coordinate titanium imide
• Authors of publication: Daniel Mindiola; Falguni Basuli; John C. Huffman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 10.271 ± 0.0014 Å
• b: 12.9651 ± 0.0017 Å
• c: 18.451 ± 0.003 Å
• α: 93.783 ± 0.007°
• β: 106.097 ± 0.009°
• γ: 96.88 ± 0.009°
• Cell volume: 2330.9 ± 0.6 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No