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Information card for entry 7043337
Preview
Coordinates | 7043337.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H68 Cu3 N4 O20 |
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Calculated formula | C38 H68 Cu3 N4 O20 |
SMILES | C(=O)(c1ccc(cc1)[O-])O[Cu]123[N](CCO)(CC[OH]1)CC[O]3[Cu]13([O]2CC[N]1(CCO)CC[OH]3)OC(=O)c1ccc(cc1)[O-].[N]1(CCO)(CCO)CC[OH][Cu]21[OH]CC[N]2(CCO)CCO.O.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 | 7.6515 ± 0.0002 Å |
b | 7.8302 ± 0.0002 Å |
c | 19.9839 ± 0.0006 Å |
α | 93.096 ± 0.001° |
β | 90.478 ± 0.001° |
γ | 107.604 ± 0.001° |
Cell volume | 1139.17 ± 0.05 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0285 |
Residual factor for significantly intense reflections | 0.0252 |
Weighted residual factors for significantly intense reflections | 0.0673 |
Weighted residual factors for all reflections included in the refinement | 0.0695 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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