Information card for entry 7215814

Structure parameters

• Formula: C32 H24 F4 N8 O4
• Calculated formula: C32 H24 F4 N8 O4
• SMILES: C1(C(C(F)=C(C(C=1F)=C(C#N)C#N)F)=C(C#N)C#N)F.C1[N+]2(Cc3ccc(N(=O)=O)cc3)CC[N+](Cc3ccc(N(=O)=O)cc3)(C1)CC2
• 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: 10.2589 ± 0.0002 Å
• b: 12.2242 ± 0.0002 Å
• c: 22.2473 ± 0.0005 Å
• α: 90°
• β: 95.29 ± 0.002°
• γ: 90°
• Cell volume: 2778.08 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No