Information card for entry 2018062

Structure parameters

• Common name: 4-chloro-5-[2-(pentafluorophenoxy)ethoxy]phthalonitrile
• Chemical name: 4-chloro-5-[2-(pentafluorophenoxy)ethoxy]benzene-1,2-dicarbonitrile
• Formula: C16 H6 Cl F5 N2 O2
• Calculated formula: C16 H6 Cl F5 N2 O2
• SMILES: c1(c(cc(c(c1)OCCOc1c(c(c(c(c1F)F)F)F)F)Cl)C#N)C#N
• Title of publication: The effect of Cl···π interactions on the conformations of 4-chloro-5-(2-phenoxyethoxy)phthalonitrile and 4-chloro-5-[2-(pentafluorophenoxy)ethoxy]phthalonitrile
• Authors of publication: Hori, Akiko; Inoue, Yuta; Yuge, Hidetaka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o154 - o156
• a: 5.8272 ± 0.0013 Å
• b: 13.319 ± 0.003 Å
• c: 19.38 ± 0.004 Å
• α: 90°
• β: 96.544 ± 0.002°
• γ: 90°
• Cell volume: 1494.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes