Information card for entry 7036382

Structure parameters

• Common name: 2-fluoro-4,5,6,7-tetrahydro-3aH-indene
• Formula: C16 H17 F
• Calculated formula: C16 H17 F
• SMILES: FC1=C(c2ccccc2)C2CCCCC2=C1C
• Title of publication: Catalytic defluorinative [3 + 2] cycloaddition of trifluoromethylalkenes with alkynes via reduction of nickel(ii) fluoride species.
• Authors of publication: Fujita, Takeshi; Arita, Tomohiro; Ichitsuka, Tomohiro; Ichikawa, Junji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19460 - 19463
• a: 10.246 ± 0.004 Å
• b: 10.131 ± 0.004 Å
• c: 11.645 ± 0.004 Å
• α: 90°
• β: 91.857 ± 0.004°
• γ: 90°
• Cell volume: 1208.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No