Information card for entry 2235862

Structure parameters

• Chemical name: Bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1- one]bis(thiocyanato-κ<i>N</i>)copper(II)
• Formula: C24 H22 Cu N8 O2 S2
• Calculated formula: C24 H22 Cu N8 O2 S2
• SMILES: c1[n](cnn1CCC(=O)c1ccccc1)[Cu]([n]1cn(CCC(=O)c2ccccc2)nc1)(N=C=S)N=C=S
• Title of publication: Bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1-one]bis(thiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Cai, Hua; Guo, Ying; Li, Jian-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1115
• a: 9.8643 ± 0.0008 Å
• b: 10.1267 ± 0.0009 Å
• c: 14.3538 ± 0.0012 Å
• α: 91.149 ± 0.001°
• β: 101.27 ± 0.001°
• γ: 110.857 ± 0.001°
• Cell volume: 1307.75 ± 0.19 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: 0.0385
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes