Information card for entry 7215824

Structure parameters

• Formula: C30 H18 F4 N6
• Calculated formula: C30 H18 F4 N6
• SMILES: C1(=C(F)C(=C(C#N)C#N)C(=C(C1=C(C#N)C#N)F)F)F.c1cc(C[n+]2ccccc2)ccc1C[n+]1ccccc1
• 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: 18.3535 ± 0.0005 Å
• b: 18.1472 ± 0.0005 Å
• c: 7.4618 ± 0.0002 Å
• α: 90°
• β: 101.507 ± 0.002°
• γ: 90°
• Cell volume: 2435.31 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No