Information card for entry 7043334

Structure parameters

• Formula: C20 H26 Cu2 N2 O6
• Calculated formula: C20 H26 Cu2 N2 O6
• SMILES: C1CC[O]2[Cu]([NH2]1)(OC(=O)c1ccccc1)[O]1CCC[NH2][Cu]21OC(=O)c1ccccc1
• 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: 12.8083 ± 0.0008 Å
• b: 8.4214 ± 0.0005 Å
• c: 10.2651 ± 0.0006 Å
• α: 90°
• β: 103.604 ± 0.003°
• γ: 90°
• Cell volume: 1076.17 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No