Information card for entry 7215825

Structure parameters

• Formula: C32 H22 F4 N6
• Calculated formula: C32 H22 F4 N6
• SMILES: C1(=C(C(=C(C#N)C#N)C(=C(C1=C(C#N)C#N)F)F)F)F.Cc1cc[n+](cc1)Cc1ccc(C[n+]2ccc(C)cc2)cc1
• 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: 5.0039 ± 0.0003 Å
• b: 15.2708 ± 0.0008 Å
• c: 16.7605 ± 0.001 Å
• α: 90°
• β: 95.417 ± 0.006°
• γ: 90°
• Cell volume: 1275.01 ± 0.13 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2791
• Weighted residual factors for all reflections included in the refinement: 0.2812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No