Information card for entry 2209726

Structure parameters

• Chemical name: N-(4-cyanobenzyl)quinolinium‒7,7,8,8-tetracyanoquinodimethane (2/3)
• Formula: C70 H38 N16
• Calculated formula: C70 H38 N16
• SMILES: C(#N)c1ccc(C[n+]2cccc3ccccc23)cc1.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.C(#N)c1ccc(cc1)C[n+]1cccc2ccccc12.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: An ion-pair complex composed of two <i>N</i>-(4-cyanobenzyl)quinolinium cations, two 7,7,8,8-tetracyanoquinodimethane anions and one neutral 7,7,8,8-tetracyanoquinodimethane molecule
• Authors of publication: Wang, Peng-Fei; Liu, Guang-Xiang; Chen, You-Cun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3256 - o3258
• a: 16.083 ± 0.003 Å
• b: 10.8627 ± 0.0017 Å
• c: 17.099 ± 0.003 Å
• α: 90°
• β: 114.327 ± 0.003°
• γ: 90°
• Cell volume: 2722 ± 0.8 ų
• Cell temperature: 293 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes