Information card for entry 2204920

Structure parameters

• Common name: perfluoro 6-isopropyl-2,4,5-trimethyl-benzenecarbonitrile
• Chemical name: 3-fluoro-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2,4,5- tris(trifluoromethyl)benzonitrile
• Formula: C13 F17 N
• Calculated formula: C13 F17 N
• SMILES: N#Cc1c(c(F)c(c(c1C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Perfluorinated 6-isopropyl-2,4,5-trimethylbenzonitrile
• Authors of publication: Batsanov, Andrei S.; Richmond, Paul; Sandford, Graham; Chambers, Richard D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o45 - o46
• a: 9.521 ± 0.001 Å
• b: 9.41 ± 0.001 Å
• c: 17.426 ± 0.002 Å
• α: 90°
• β: 103.44 ± 0.01°
• γ: 90°
• Cell volume: 1518.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1277
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes