Information card for entry 7202257

Structure parameters

• Formula: C29 H18.5 Br N5.5
• Calculated formula: C29 H17 Br N5.5
• SMILES: c1(ccc(cc1)C[n+]1cccc2c1cccc2)Br.N#CC.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1
• 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: 35.313 ± 0.018 Å
• b: 7.272 ± 0.004 Å
• c: 22.982 ± 0.011 Å
• α: 90°
• β: 124.01 ± 0.03°
• γ: 90°
• Cell volume: 4892 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1968
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No