Information card for entry 7215826

Structure parameters

• Formula: C38 H22 F4 N6
• Calculated formula: C38 H22 F4 N6
• SMILES: C1(=C(C(=C(C#N)C#N)C(=C(C1=C(C#N)C#N)F)F)F)F.C(c1ccc(C[n+]2ccc3ccccc3c2)cc1)[n+]1ccc2ccccc2c1
• 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: 5.4139 ± 0.0005 Å
• b: 10.4083 ± 0.0011 Å
• c: 13.9398 ± 0.0017 Å
• α: 104.24 ± 0.01°
• β: 98.724 ± 0.009°
• γ: 104.128 ± 0.009°
• Cell volume: 719.36 ± 0.15 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: 0.0461
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No