Information card for entry 7215819

Structure parameters

• Formula: C24 H14 F4 N6
• Calculated formula: C24 H14 F4 N6
• SMILES: c1(cc[n+](C)cc1)c1cc[n+](C)cc1.C1(F)C(C(=C(C(C=1F)=C(C#N)C#N)F)F)=C(C#N)C#N
• Title of publication: Structural and optical investigations of charge transfer complexes involving the F4TCNQ dianion
• Authors of publication: Sutton, Ashley L.; Abrahams, Brendan F.; D'Alessandro, Deanna M.; Elliott, Robert W.; Hudson, Timothy A.; Robson, Richard; Usov, Pavel M.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 11.375 ± 0.0003 Å
• b: 7.1927 ± 0.0002 Å
• c: 12.4527 ± 0.0003 Å
• α: 90°
• β: 93.83 ± 0.002°
• γ: 90°
• Cell volume: 1016.57 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No