Information card for entry 2229942

Structure parameters

• Chemical name: tetraaqua{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole- κ<i>N</i>^4^}(sulfato-κ<i>O</i>)copper(II) sesquihydrate
• Formula: C9 H19 Cu N6 O9.5 S
• Calculated formula: C9 H19 Cu N6 O9.5 S
• SMILES: [Cu]([n]1cn(nc1)Cn1nnc2c1cccc2)([OH2])([OH2])([OH2])[OH2].[O-]S(=O)(=O)[O-].O.O
• Title of publication: A new copper(II) complex based on 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole
• Authors of publication: Yang, Huai-xia; Zhang, Jun; Zhao, Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m602
• a: 12.496 ± 0.003 Å
• b: 8.662 ± 0.002 Å
• c: 31.543 ± 0.006 Å
• α: 90°
• β: 90.97 ± 0.03°
• γ: 90°
• Cell volume: 3413.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes