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Information card for entry 2020713
Preview
| Coordinates | 2020713.cif |
|---|---|
| Structure factors | 2020713.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>catena</i>-Poly[[bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,3-imidazole-κ<i>N</i>^3^}copper(II)]-μ-benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] |
|---|---|
| Formula | C28 H28 Cu N10 O7 |
| Calculated formula | C28 H28 Cu N10 O7 |
| SMILES | [Cu]([n]1cn(cc1)Cn1nnc2c1cccc2)([n]1cn(cc1)Cn1nnc2c1cccc2)(OC(=O)c1cc(C(=O)[O-])ccc1)([OH2])OC(=O)c1cc(C(=O)O[Cu]([n]2cn(cc2)Cn2nnc3c2cccc3)([n]2cn(cc2)Cn2nnc3c2cccc3)[OH2])ccc1.O.O.O.O |
| Title of publication | A new one-dimensional Cu^II^ complex with a three-dimensional supramolecular architecture incorporating benzene-1,3-dicarboxylate and 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole |
| Authors of publication | Li, Jian-Hua; Zhu, Meng-Di; Huang, Qiu-Ying |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 91 - 96 |
| a | 10.174 ± 0.002 Å |
| b | 12.538 ± 0.003 Å |
| c | 13.665 ± 0.003 Å |
| α | 63.45 ± 0.03° |
| β | 77.06 ± 0.03° |
| γ | 73.02 ± 0.03° |
| Cell volume | 1482.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193973 (current) | 2017-03-05 | cif/ Updating files of 2020713 Original log message: Adding full bibliography for 2020713.cif. |
2020713.cif 2020713.hkl |
| 190862 | 2017-01-24 | cif/ hkl/ Adding structures of 2020713 via cif-deposit CGI script. |
2020713.cif 2020713.hkl |
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