Information card for entry 7215820

Structure parameters

• Formula: C48 H30 F4 N6
• Calculated formula: C48 H30 F4 N6
• SMILES: c1(ccccc1)C(c1ccccc1)[n+]1ccc(cc1)c1cc[n+](C(c2ccccc2)c2ccccc2)cc1.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F
• 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: 7.2739 ± 0.0009 Å
• b: 8.9106 ± 0.0011 Å
• c: 14.8749 ± 0.0018 Å
• α: 105.302 ± 0.01°
• β: 98.243 ± 0.01°
• γ: 102.661 ± 0.01°
• Cell volume: 886.3 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.4 ± 0.9 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: 0.109
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No