Information card for entry 7043335

Structure parameters

• Formula: C22 H30 Cu2 N2 O8
• Calculated formula: C22 H30 Cu2 N2 O8
• SMILES: C1CC[NH2][Cu]2([O]1[Cu]1([NH2]CCC[O]21)OC(=O)c1ccc(cc1)OC)OC(=O)c1ccc(cc1)OC
• Title of publication: Amino alcohols and benzoates-Friends or foes? Tuning nuclearity of Cu(II) complexes, structures, magnetism, DFT and TD-DFT studies, and catecholase like activities
• Authors of publication: Sama, Farasha; Dhara, Ashish Kumar; Akhtar, Muammad Nadeem; Chen, Yan-Cong; Tong, Mingliang; Shahid, M.; Ansari, Istikhar A.; Raizada, Mukul; Ahmad, Musheer; Siddiqi, Zafar A.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 29.866 ± 0.004 Å
• b: 8.1887 ± 0.0009 Å
• c: 10.1006 ± 0.0012 Å
• α: 90°
• β: 94.706 ± 0.011°
• γ: 90°
• Cell volume: 2461.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No