Information card for entry 2230366

Structure parameters

• Chemical name: 2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone
• Formula: C14 H6 F6 O2
• Calculated formula: C14 H6 F6 O2
• SMILES: O=C(C(F)(F)F)c1cc(c2c1ccccc2)C(=O)C(F)(F)F
• Title of publication: 2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone
• Authors of publication: Förster, Sebastian; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1419
• a: 7.1634 ± 0.0002 Å
• b: 10.8681 ± 0.0004 Å
• c: 16.3286 ± 0.0005 Å
• α: 81.544 ± 0.002°
• β: 83.31 ± 0.002°
• γ: 80.009 ± 0.002°
• Cell volume: 1232.92 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes