Information card for entry 7227047

Structure parameters

• Formula: C25 H17 N6 O2
• Calculated formula: C25 H17 N6 O2
• SMILES: [n+]1(ccc(cc1)C)Cc1ccc(N(=O)=O)cc1.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: Structural and optical investigations of charge transfer complexes involving the radical anions of TCNQ and F4TCNQ
• Authors of publication: Sutton, Ashley L.; Abrahams, Brendan F.; D'Alessandro, Deanna M.; Hudson, Timothy A.; Robson, Richard; Usov, Pavel M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8906
• a: 7.088 ± 0.0003 Å
• b: 12.1413 ± 0.0006 Å
• c: 13.3964 ± 0.0007 Å
• α: 110.968 ± 0.005°
• β: 93.792 ± 0.004°
• γ: 103.933 ± 0.004°
• Cell volume: 1029.99 ± 0.1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No