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Information card for entry 7022016
Preview
| Coordinates | 7022016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H54 Cl4 Cu2 N10 O8 |
|---|---|
| Calculated formula | C40 H54 Cl4 Cu2 N10 O8 |
| SMILES | C(c1ccc(cc1)C)[N]12Cn3[n]([Cu]42([n]2n(C1)c(cc2C)C)[Cl][Cu]12([n]5n(C[N]2(Cc2ccc(cc2)C)Cn2[n]1c(cc2C)C)c(cc5C)C)[Cl]4)c(cc3C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies. |
| Authors of publication | Banerjee, Ishita; Samanta, Pabitra Narayan; Das, Kalyan Kumar; Ababei, Rodica; Kalisz, Marguerite; Girard, Adrien; Mathonière, Corine; Nethaji, M.; Clérac, Rodolphe; Ali, Mahammad |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 5 |
| Pages of publication | 1879 - 1892 |
| a | 9.187 ± 0.006 Å |
| b | 10.264 ± 0.006 Å |
| c | 12.987 ± 0.008 Å |
| α | 76.354 ± 0.009° |
| β | 74.315 ± 0.009° |
| γ | 89.607 ± 0.009° |
| Cell volume | 1143.6 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1715 |
| Weighted residual factors for all reflections included in the refinement | 0.1938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179925 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/20. |
7022016.cif |
| 89946 | 2013-11-17 | cif/ Adding structures of 7022016, 7022017, 7022018, 7022019 via cif-deposit CGI script. |
7022016.cif |
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Users of the data should acknowledge the original authors of the
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