Information card for entry 7227043

Structure parameters

• Formula: C22 H14 N5
• Calculated formula: C22 H14 N5
• SMILES: C[n+]1c2ccccc2ccc1.C(#N)C(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: 7.5189 ± 0.0007 Å
• b: 8.8078 ± 0.0007 Å
• c: 13.135 ± 0.001 Å
• α: 87.752 ± 0.006°
• β: 89.74 ± 0.007°
• γ: 80.065 ± 0.007°
• Cell volume: 856.16 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No