Information card for entry 7043338

Structure parameters

• Formula: C26 H42 Cu2 N2 O12
• Calculated formula: C26 H42 Cu2 N2 O12
• SMILES: C(=O)(c1ccccc1)O[Cu]123[O]4CC[N]5(CC[OH][Cu]45(OC(=O)c4ccccc4)[O]2CC[N]1(CC[OH]3)CCO)CCO.O.O
• 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: 7.5702 ± 0.0005 Å
• b: 26.9513 ± 0.0017 Å
• c: 8.0232 ± 0.0005 Å
• α: 90°
• β: 111.061 ± 0.002°
• γ: 90°
• Cell volume: 1527.6 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No