Information card for entry 2203114

Structure parameters

• Chemical name: Aqua(1H-imidazole-κN^3^)(triethanolamine-κ^3^O)copper(II) perchlorate benzene-1,4-dioxyacetate hemisolvate
• Formula: C28 H50 Cl2 Cu2 N6 O22
• Calculated formula: C28 H50 Cl2 Cu2 N6 O22
• SMILES: C1C[OH][Cu]23([N]1(CC[OH]2)CC[OH]3)([n]1cc[nH]c1)[OH2].O=C([O-])COc1ccc(OCC(=O)[O-])cc1.[O-]Cl(=O)(=O)=O.C1C[OH][Cu]23([N]1(CC[OH]2)CC[OH]3)([n]1c[nH]cc1)[OH2].[O-]Cl(=O)(=O)=O
• Title of publication: Aqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)(triethanolamine-κ^3^<i>O</i>)copper(II) perchlorate hemi(benzene-1,4-dioxyacetate)
• Authors of publication: Gao, Shan; Liu, Ji-Wei; Li, Jian-Rong; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m94 - m95
• a: 8.629 ± 0.002 Å
• b: 10.059 ± 0.002 Å
• c: 13.254 ± 0.003 Å
• α: 94.48 ± 0.03°
• β: 95.15 ± 0.03°
• γ: 114.49 ± 0.03°
• Cell volume: 1034.2 ± 0.5 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: 0.045
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes