Information card for entry 2211498

Structure parameters

• Chemical name: Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole- κ^2^N,N']copper(II) disalicylate dihydrate
• Formula: C46 H48 Cu N8 O9
• Calculated formula: C46 H48 Cu N8 O9
• SMILES: c1cccc2c3[n]([Cu]4([n]5ccccc5c5[n]4[n]c(CC)[n]5c4ccc(cc4)C)([n]12)[OH2])[n]c(CC)[n]3c1ccc(cc1)C.C(=O)(c1ccccc1O)[O-].C(=O)(c1ccccc1O)[O-].O.O
• Title of publication: Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']copper(II) disalicylate dihydrate
• Authors of publication: Bu-Gao Zhou; Zuo-Xiang Wang; Xiao-Yong Qiu; Chun-Yi Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3176 - m3177
• a: 10.076 ± 0.009 Å
• b: 12.845 ± 0.011 Å
• c: 18.337 ± 0.016 Å
• α: 106.716 ± 0.011°
• β: 100.195 ± 0.012°
• γ: 92.669 ± 0.014°
• Cell volume: 2225 ± 3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes