Information card for entry 4068515

Structure parameters

• Formula: C67 H100 F2 N2 P4 Ti2
• Calculated formula: C67 H100 F2 N2 P4 Ti2
• 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: 10.8159 ± 0.0011 Å
• b: 11.8622 ± 0.0015 Å
• c: 15.0323 ± 0.0019 Å
• α: 76.574 ± 0.003°
• β: 83.775 ± 0.004°
• γ: 75.316 ± 0.004°
• Cell volume: 1812.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No