Information card for entry 7227051

Structure parameters

• Formula: C26 H23 N6
• Calculated formula: C26 H23 N6
• SMILES: c1c(N(C)C)c2c([NH+](C)C)cccc2cc1.N#CC(C#N)=C1C=CC(C=C1)=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: 9.6649 ± 0.0003 Å
• b: 7.056 ± 0.0002 Å
• c: 16.1763 ± 0.0006 Å
• α: 90°
• β: 96.103 ± 0.003°
• γ: 90°
• Cell volume: 1096.9 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No