Information card for entry 7227210

Structure parameters

• Formula: C9 H F9 N2
• Calculated formula: C9 H F9 N2
• SMILES: FC(F)(C(F)(F)F)c1n[nH]c2c1c(F)c(F)c(F)c2F
• Title of publication: Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.
• Authors of publication: Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 1632 - 1643
• a: 12.3863 ± 0.0007 Å
• b: 12.3863 ± 0.0007 Å
• c: 5.5727 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 740.42 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9188
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No