Information card for entry 1506822

Structure parameters

• Common name: tetrafluoroisophthalonitrile
• Chemical name: 2,4,5,6-tetrafluoro-1,3-benzenedicarbonitrile
• Formula: C16 F8 N4
• Calculated formula: C16 F8 N4
• Title of publication: Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile
• Authors of publication: Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 11
• Pages of publication: 3663
• a: 10.411 ± 0.001 Å
• b: 13.338 ± 0.001 Å
• c: 21.948 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.58
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No