Information card for entry 2218071

Structure parameters

• Chemical name: 3,5-dimethyl-1-(4-nitrobenzyl)pyridinium 7,7,8,8-tetracyanoquinodimethane
• Formula: C26 H19 N6 O2
• Calculated formula: C26 H19 N6 O2
• SMILES: c1(ccc(cc1)C[n+]1cc(cc(c1)C)C)N(=O)=O.C(#N)[C-](C#N)c1ccc(cc1)[C](C#N)C#N
• Title of publication: A charge-transfer salt, 3,5-dimethyl-1-(4-nitrobenzyl)pyridinium 7,7,8,8-tetracyanoquinodimethane
• Authors of publication: Wang, Min; Zhou, Hong-Bo; Chen, You-Cun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o798
• a: 8.098 ± 0.002 Å
• b: 9.137 ± 0.002 Å
• c: 16.542 ± 0.004 Å
• α: 76.194 ± 0.003°
• β: 75.951 ± 0.003°
• γ: 86.933 ± 0.003°
• Cell volume: 1153 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes