Information card for entry 7227050

Structure parameters

• Formula: C24 H15 N6 O2
• Calculated formula: C24 H15 N6 O2
• SMILES: O=N(=O)c1cc(ccc1)C[n+]1ccccc1.N#CC(=C1C=CC(C=C1)=C(C#N)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: 7.3613 ± 0.0002 Å
• b: 37.7897 ± 0.0007 Å
• c: 7.9918 ± 0.0002 Å
• α: 90°
• β: 115.71 ± 0.004°
• γ: 90°
• Cell volume: 2003.08 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1004
• 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