Information card for entry 7227052

Structure parameters

• Formula: C40 H28 N12
• Calculated formula: C40 H28 N12
• SMILES: C[n+]1ccn(c1)Cc1ccc(Cn2cc[n+](c2)C)cc1.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N.C1=CC(C=CC1=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: 6.6808 ± 0.0002 Å
• b: 13.9762 ± 0.0005 Å
• c: 18.9142 ± 0.0007 Å
• α: 96.805 ± 0.003°
• β: 100.163 ± 0.003°
• γ: 95.734 ± 0.003°
• Cell volume: 1712.87 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No