Information card for entry 2221776

Structure parameters

• Chemical name: 2-Amino-4-[1-(2-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]- 6-(4-methylphenyl)benzene-1,3-dicarbonitrile
• Formula: C24 H17 Cl N6
• Calculated formula: C24 H17 Cl N6
• SMILES: c1(ccccc1n1c(c(c2c(c(c(c(c2)c2ccc(cc2)C)C#N)N)C#N)nn1)C)Cl
• Title of publication: 2-Amino-4-[1-(2-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
• Authors of publication: Dong, Wang-Jun; Wang, Hui-Cheng; Gao, Zhong-Liang; Li, Rong-Shan; Dong, Heng-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1126
• a: 13.623 ± 0.006 Å
• b: 7.792 ± 0.004 Å
• c: 20.608 ± 0.01 Å
• α: 90°
• β: 103.502 ± 0.006°
• γ: 90°
• Cell volume: 2127.1 ± 1.8 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: 0.0548
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes