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Information card for entry 4328626
Preview
| Coordinates | 4328626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H48 Cu2 N12 O8 |
|---|---|
| Calculated formula | C44 H48 Cu2 N12 O8 |
| SMILES | c1cccc(Cn2cc(c3ccccc3)nn2)[n]1[Cu]1234[O]=C(O[Cu]4([n]4ccccc4Cn4cc(c5ccccc5)nn4)([O]=C(O1)C)(OC(=[O]3)C)[O]=C(O2)C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C |
| 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 | 13.5179 ± 0.0012 Å |
| b | 7.6783 ± 0.0007 Å |
| c | 23.536 ± 0.002 Å |
| α | 90° |
| β | 96.182 ± 0.001° |
| γ | 90° |
| Cell volume | 2428.7 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| 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. |
4328626.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4328626.cif |
| 77620 | 2013-03-29 | cif/ Adding structures of 4328626 via cif-deposit CGI script. |
4328626.cif |
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Users of the data should acknowledge the original authors of the
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