Information card for entry 7043339

Structure parameters

• Formula: C30 H48 Cu N2 O10
• Calculated formula: C30 H48 Cu N2 O10
• SMILES: C1C[N]2(CC[OH][Cu]342([OH]1)[OH]CC[N]3(CC[OH]4)CCCC)CCCC.C(=O)(c1ccccc1O)[O-].C(=O)(c1ccccc1O)[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: 7.3376 ± 0.0014 Å
• b: 21.415 ± 0.004 Å
• c: 10.712 ± 0.002 Å
• α: 90°
• β: 103.9 ± 0.019°
• γ: 90°
• Cell volume: 1633.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1369
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No