Information card for entry 7043343

Structure parameters

• Formula: C24 H36 Cu N2 O8
• Calculated formula: C24 H36 Cu N2 O8
• SMILES: C(=O)(c1ccccc1)[O-].C1C[N]2(CC[OH][Cu]342([OH]1)[N](CC[OH]3)(CC[OH]4)C)C.C(=O)(c1ccccc1)[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: 7.055 ± 0.005 Å
• b: 8.673 ± 0.005 Å
• c: 21.625 ± 0.005 Å
• α: 90°
• β: 92.895 ± 0.005°
• γ: 90°
• Cell volume: 1321.5 ± 1.2 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: 0.0295
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No