Information card for entry 7215823

Structure parameters

• Formula: C36 H20 F4 N10 O8
• Calculated formula: C36 H20 F4 N10 O8
• SMILES: C1(C(C(F)=C(C(C=1F)=C(C#N)C#N)F)=C(C#N)C#N)F.c1cc[n+](cc1)Cc1cc(N(=O)=O)cc(N(=O)=O)c1.c1cc[n+](cc1)Cc1cc(N(=O)=O)cc(N(=O)=O)c1
• 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: 8.2034 ± 0.0005 Å
• b: 10.8428 ± 0.001 Å
• c: 10.9912 ± 0.001 Å
• α: 95.047 ± 0.007°
• β: 109.56 ± 0.007°
• γ: 108.643 ± 0.007°
• Cell volume: 851.82 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 1 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: 0.0554
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No