Information card for entry 2225105

Structure parameters

• Chemical name: 1-(3,4-Dichlorobenzyl)-3-methylquinolin-1-ium 7,7,8,8-tetracyanoquinodimethanide
• Formula: C29 H18 Cl2 N5
• Calculated formula: C29 H18 Cl2 N5
• SMILES: [n+]1(c2c(cc(c1)C)cccc2)Cc1cc(Cl)c(Cl)cc1.N#CC(=c1ccc(cc1)=[C-](C#N)C#N)C#N
• Title of publication: 1-(3,4-Dichlorobenzyl)-3-methylquinolin-1-ium 7,7,8,8-tetracyanoquinodimethanide
• Authors of publication: Liu, Guang-Xiang; Zhang, Chun-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o468
• a: 7.0795 ± 0.0014 Å
• b: 18.704 ± 0.004 Å
• c: 18.608 ± 0.004 Å
• α: 90°
• β: 95.286 ± 0.002°
• γ: 90°
• Cell volume: 2453.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes