Information card for entry 7043340

Structure parameters

• Formula: C44 H46 Cu2 N6 O12
• Calculated formula: C44 H46 Cu2 N6 O12
• SMILES: C1(c2ccc(cc2)OC)=[O][Cu]234([N]#CC)[O]=C(c5ccc(cc5)OC)O[Cu]4(O1)([N]#CC)([O]=C(O3)c1ccc(OC)cc1)[O]=C(O2)c1ccc(OC)cc1.N#CC.N#CC.N#CC.N#CC
• 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: 25.0426 ± 0.0014 Å
• b: 10.0519 ± 0.0005 Å
• c: 23.0481 ± 0.0013 Å
• α: 90°
• β: 119.402 ± 0.002°
• γ: 90°
• Cell volume: 5054.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No