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Information card for entry 2235596
Preview
| Coordinates | 2235596.cif |
|---|---|
| Structure factors | 2235596.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-adipato-κ^4^<i>O</i>^1^:<i>O</i>^6^-bis{aqua[5,6-diphenyl-3-(pyridin-2- yl)-1,2,4-triazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]copper(II)} |
|---|---|
| Formula | C52 H48 Cu2 N8 O10 |
| Calculated formula | C52 H48 Cu2 N8 O10 |
| SMILES | c1cccc2c3[n]([Cu]4([n]12)(OC(=O)CCCCC(=O)O[Cu]1([n]2nc(c5ccccc5)c(nc2c2cccc[n]12)c1ccccc1)(OC(=O)CCCCC(=O)O4)[OH2])[OH2])nc(c1ccccc1)c(n3)c1ccccc1 |
| Title of publication | Di-μ-adipato-κ^4^<i>O</i>^1^:<i>O</i>^6^-bis{aqua[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]copper(II)} |
| Authors of publication | Xu, Wei; Qi, Jin–Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m906 |
| a | 9.4825 ± 0.0019 Å |
| b | 10.616 ± 0.002 Å |
| c | 13.08 ± 0.003 Å |
| α | 78.96 ± 0.03° |
| β | 68.76 ± 0.03° |
| γ | 76.85 ± 0.03° |
| Cell volume | 1186.4 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.112 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235596.cif 2235596.hkl |
| 181277 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/55. |
2235596.cif 2235596.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235596.cif 2235596.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235596.cif 2235596.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235596.cif 2235596.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235596.cif 2235596.hkl |
| 64067 | 2012-08-11 | cif/ Adding structures of 2235596 via cif-deposit CGI script. |
2235596.cif |
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Users of the data should acknowledge the original authors of the
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