Information card for entry 7227044

Structure parameters

• Formula: C22 H14 N5
• Calculated formula: C22 H14 N5
• SMILES: C[n+]1cc2c(cccc2)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: 8.3571 ± 0.0003 Å
• b: 15.9841 ± 0.0005 Å
• c: 12.6113 ± 0.0005 Å
• α: 90°
• β: 93.225 ± 0.003°
• γ: 90°
• Cell volume: 1681.96 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1174
• 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