Information card for entry 4068516

Structure parameters

• Formula: C36 H53 F2 N P2 Si Ti
• Calculated formula: C35.98 H53 F1.98 N P2 Si Ti
• SMILES: [Ti]123(=C[Si](C)(C)C)(N(c4c([P]1(C(C)C)C(C)C)cc(C)cc4)c1ccc(C)cc1[P]2(C(C)C)C(C)C)c1c(c(ccc1)F)[F]3
• Title of publication: Dehydrofluorination of Hydrofluorocarbons by Titanium Alkylidynes via Sequential C−H/C−F Bond Activation Reactions. A Synthetic, Structural, and Mechanistic Study of 1,2-CH Bond Addition and β-Fluoride Elimination
• Authors of publication: Fout, Alison R.; Scott, Jennifer; Miller, Deanna L.; Bailey, Brad C.; Pink, Maren; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 331
• a: 10.027 ± 0.002 Å
• b: 11.267 ± 0.003 Å
• c: 16.941 ± 0.004 Å
• α: 99.512 ± 0.004°
• β: 91.907 ± 0.004°
• γ: 99.27 ± 0.004°
• Cell volume: 1859.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No