Information card for entry 7227053

Structure parameters

• Formula: C26 H19 F4 N6
• Calculated formula: C26 H19 F4 N6
• SMILES: C[NH+](C)c1c2c(ccc1)cccc2N(C)C.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N
• 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: 7.1455 ± 0.0004 Å
• b: 9.884 ± 0.0007 Å
• c: 16.27 ± 0.0009 Å
• α: 82.795 ± 0.005°
• β: 89.046 ± 0.005°
• γ: 82.02 ± 0.006°
• Cell volume: 1128.97 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2886
• Weighted residual factors for all reflections included in the refinement: 0.3038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No