Information card for entry 7043342

Structure parameters

• Formula: C42 H32 Cu2 O12
• Calculated formula: C42 H32 Cu2 O12
• SMILES: C(c1ccccc1)(=[O][Cu]1234[O]=C(c5ccccc5)O[Cu]4([O]=C(c4ccccc4)O)([O]=C(O1)c1ccccc1)(OC(=[O]3)c1ccccc1)[O]=C(O2)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: 10.771 ± 0.0009 Å
• b: 11.7039 ± 0.0011 Å
• c: 15.2527 ± 0.0015 Å
• α: 90°
• β: 91.111 ± 0.005°
• γ: 90°
• Cell volume: 1922.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No