Information card for entry 4102744

Structure parameters

• Chemical name: MeCC(2,3,5,6-C6F4)CCMe
• Formula: C12 H6 F4
• Calculated formula: C12 H6 F4
• SMILES: CC#Cc1c(c(c(C#CC)c(c1F)F)F)F
• Title of publication: M=Nα Cycloaddition and Nα-Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study
• Authors of publication: A. Daniel Schofield; Ainara Nova; Jonathan D. Selby; Catherine D. Manley; Andrew D. Schwarz; Eric Clot; Philip Mountford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10484 - 10497
• a: 5.0929 ± 0.0002 Å
• b: 7.3053 ± 0.0003 Å
• c: 7.6069 ± 0.0004 Å
• α: 108.797 ± 0.0019°
• β: 98.662 ± 0.002°
• γ: 108.823 ± 0.002°
• Cell volume: 243.14 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No