Information card for entry 2230232

Structure parameters

• Chemical name: Bis(2-hydroxybenzoato-κ<i>O</i>)bis[3-(4-methoxyphenyl)-4-(4-methylphenyl)- 5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II) dihydrate
• Formula: C56 H50 Cu N8 O10
• Calculated formula: C56 H50 Cu N8 O10
• SMILES: Oc1c(C(=O)O[Cu]23([n]4c(c5[n]2nc(n5c2ccc(cc2)C)c2ccc(OC)cc2)cccc4)([n]2c(c4cccc[n]34)n(c(n2)c2ccc(OC)cc2)c2ccc(cc2)C)OC(=O)c2c(O)cccc2)cccc1.O.O
• Title of publication: Bis(2-hydroxybenzoato-κ<i>O</i>)bis[3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II) dihydrate
• Authors of publication: Liu, Yan; Wang, Zuoxiang; Zhang, Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m697
• a: 8.5933 ± 0.0012 Å
• b: 10.6467 ± 0.0015 Å
• c: 14.578 ± 0.002 Å
• α: 103.556 ± 0.002°
• β: 91.501 ± 0.002°
• γ: 101.843 ± 0.002°
• Cell volume: 1265.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes