Information card for entry 7043336

Structure parameters

• Formula: C22 H30 Cu2 N2 O8
• Calculated formula: C22 H30 Cu2 N2 O8
• SMILES: C1C[NH2][Cu]2([O]3CCC[NH2][Cu]3([O]2C1)OC(=O)c1cccc(OC)c1)OC(=O)c1cccc(c1)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: 14.7617 ± 0.0011 Å
• b: 8.5963 ± 0.0007 Å
• c: 10.0181 ± 0.0007 Å
• α: 90°
• β: 109.639 ± 0.003°
• γ: 90°
• Cell volume: 1197.31 ± 0.16 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: 0.0304
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No