Information card for entry 7202256

Structure parameters

• Formula: C24 H17 N6
• Calculated formula: C24 H17 N6
• SMILES: c1ccccc1C[n+]1ccc(cc1)N.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: A series of novel ion-pair complexes based on TCNQ: syntheses, crystal structures and properties
• Authors of publication: Liu, Guang-Xiang; Xu, Heng; Ren, Xiao-Ming; Sun, Wei-Yin
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1574
• a: 11.702 ± 0.004 Å
• b: 8.678 ± 0.003 Å
• c: 22.271 ± 0.007 Å
• α: 90°
• β: 113.082 ± 0.015°
• γ: 90°
• Cell volume: 2080.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0703
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No