Information card for entry 4068518

Structure parameters

• Formula: C67 H112 Br2 N2 P4 Ti2
• Calculated formula: C67 H112 Br2 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: 11.7142 ± 0.0007 Å
• b: 41.7972 ± 0.0016 Å
• c: 14.6885 ± 0.0007 Å
• α: 90°
• β: 90.487 ± 0.002°
• γ: 90°
• Cell volume: 7191.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.49595 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No