Information card for entry 2218119

Structure parameters

• Chemical name: Bis[3-ethyl-4-(4-methoxyphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole- κ^2^<i>N</i>^1^,<i>N</i>^5^]bis(perchlorato-κO)copper(II) acetonitrile disolvate
• Formula: C36 H38 Cl2 Cu N10 O10
• Calculated formula: C36 H38 Cl2 Cu N10 O10
• SMILES: c1(n[n]2c(c3cccc[n]3[Cu]32(OCl(=O)(=O)=O)([n]2c(c4[n]3nc(n4c3ccc(OC)cc3)CC)cccc2)OCl(=O)(=O)=O)n1c1ccc(OC)cc1)CC.N#CC.N#CC
• Title of publication: Bis[3-ethyl-4-(4-methoxyphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]bis(perchlorato-κO)copper(II) acetonitrile disolvate
• Authors of publication: Huang, Liaocheng; Wang, Zuoxiang; Zhang, Xiaoming; Wu, Pingfeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m741 - m742
• a: 8.3286 ± 0.0011 Å
• b: 9.1266 ± 0.0014 Å
• c: 14.225 ± 0.002 Å
• α: 100.516 ± 0.007°
• β: 101.067 ± 0.004°
• γ: 98.78 ± 0.004°
• Cell volume: 1023.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes