Information card for entry 7215817

Structure parameters

• Formula: C40 H38 F4 N8
• Calculated formula: C40 H38 F4 N8
• SMILES: C(#N)C(C#N)=C1C(F)=C(C(=C(C#N)C#N)C(=C1F)F)F.c1(cccc2c1c(N(C)C)ccc2)[NH+](C)C.c1(cccc2cccc(N(C)C)c12)[NH+](C)C
• 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: 8.6578 ± 0.0007 Å
• b: 9.6463 ± 0.0006 Å
• c: 11.6657 ± 0.0007 Å
• α: 109.413 ± 0.006°
• β: 101.096 ± 0.006°
• γ: 92.685 ± 0.006°
• Cell volume: 895.22 ± 0.11 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: 0.056
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No