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Information card for entry 4328627
Preview
| Coordinates | 4328627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Cl2 Cu N10 O8 |
|---|---|
| Calculated formula | C26 H22 Cl2 Cu N10 O8 |
| SMILES | O(Cl(=O)(=O)=O)[Cu]12([n]3c(cn(Cc4ccccn4)n3)c3[n]2cccc3)([n]2c(cn(Cc3ccccn3)n2)c2[n]1cccc2)OCl(=O)(=O)=O |
| Title of publication | Structurally Diverse Copper(II) Complexes of Polyaza Ligands Containing 1,2,3-Triazoles: Site Selectivity and Magnetic Properties |
| Authors of publication | Pampa M. Guha; Hoa Phan; Jared S. Kinyon; Wendy S. Brotherton; Kesavapillai Sreenath; J. Tyler Simmons; Zhenxing Wang; Ronald J. Clark; Naresh S. Dalal; Michael Shatruk; Lei Zhu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 3465 - 3477 |
| a | 7.709 ± 0.0008 Å |
| b | 15.0327 ± 0.0015 Å |
| c | 12.5632 ± 0.0013 Å |
| α | 90° |
| β | 91.942 ± 0.001° |
| γ | 90° |
| Cell volume | 1455.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4328627.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4328627.cif |
| 77621 | 2013-03-29 | cif/ Adding structures of 4328627 via cif-deposit CGI script. |
4328627.cif |
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Users of the data should acknowledge the original authors of the
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