Information card for entry 7215813

Structure parameters

• Formula: C44 H26 F4 N8 O4
• Calculated formula: C44 H26 F4 N8 O4
• SMILES: c1(cccc(c1)C[n+]1ccc2ccccc2c1)N(=O)=O.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F.c1(cccc(c1)C[n+]1cc2c(cc1)cccc2)N(=O)=O
• 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: 9.1726 ± 0.0005 Å
• b: 10.6903 ± 0.0006 Å
• c: 10.7126 ± 0.0006 Å
• α: 73.15 ± 0.005°
• β: 80.841 ± 0.005°
• γ: 64.809 ± 0.005°
• Cell volume: 908.96 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No