Information card for entry 4073556

Structure parameters

• Formula: C11 H12 F6
• Calculated formula: C11 H12 F6
• SMILES: FC(F)(F)CCC1=CCC=C1CCC(F)(F)F
• Title of publication: Synthesis of 3,3,3-Trifluoropropyl Substituted Cyclopentadienes and Their Zirconocene Derivatives: Catalytic Applications in the Polymerization of Ethylene
• Authors of publication: Steffen, Andreas; Hagemeister, Timo; Braun, Thomas; Jutzi, Peter; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5289
• a: 4.8981 ± 0.0002 Å
• b: 9.6292 ± 0.0003 Å
• c: 12.5412 ± 0.0004 Å
• α: 74.138 ± 0.002°
• β: 89.849 ± 0.0018°
• γ: 77.1268 ± 0.0012°
• Cell volume: 553.61 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No