Information card for entry 7227045

Structure parameters

• Formula: C22 H10 F4 N5
• Calculated formula: C22 H10 F4 N5
• SMILES: FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N.[n+]1(c2c(ccc1)cccc2)C
• Title of publication: Structural and optical investigations of charge transfer complexes involving the radical anions of TCNQ and F4TCNQ
• Authors of publication: Sutton, Ashley L.; Abrahams, Brendan F.; D'Alessandro, Deanna M.; Hudson, Timothy A.; Robson, Richard; Usov, Pavel M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8906
• a: 11.9675 ± 0.0003 Å
• b: 10.4959 ± 0.0003 Å
• c: 14.5659 ± 0.0003 Å
• α: 90°
• β: 92.307 ± 0.002°
• γ: 90°
• Cell volume: 1828.14 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No