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Information card for entry 2232119
Preview
| Coordinates | 2232119.cif |
|---|---|
| Structure factors | 2232119.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ-2-phenylacetato-κ^2^<i>O</i>:<i>O</i>)bis[(2,2'- bipyridyl-κ^2^<i>N</i>,<i>N</i>')(2-phenylacetato-κ<i>O</i>)copper(II)] dihydrate |
|---|---|
| Formula | C52 H48 Cu2 N4 O10 |
| Calculated formula | C52 H48 Cu2 N4 O10 |
| SMILES | [Cu]12([n]3ccccc3c3[n]1cccc3)(OC(=O)Cc1ccccc1)[O](C(=O)Cc1ccccc1)[Cu]1([n]3c(c4[n]1cccc4)cccc3)([O]2C(=O)Cc1ccccc1)OC(=O)Cc1ccccc1.O.O |
| Title of publication | Bis(μ-2-phenylacetato-κ^2^<i>O</i>:<i>O</i>)bis[(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')(2-phenylacetato-κ<i>O</i>)copper(II)] dihydrate |
| Authors of publication | Xu, Wei; Jin, Ling; Liu, Bin-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1334 |
| a | 10.213 ± 0.002 Å |
| b | 16.058 ± 0.003 Å |
| c | 14.633 ± 0.003 Å |
| α | 90° |
| β | 100.75 ± 0.03° |
| γ | 90° |
| Cell volume | 2357.7 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| 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. |
2232119.cif 2232119.hkl |
| 181243 | 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 2/23/21. |
2232119.cif 2232119.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. |
2232119.cif 2232119.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232119.cif 2232119.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. | 2232119.cif 2232119.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232119.cif 2232119.hkl |
| 29413 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232119 via cif-deposit CGI script. |
2232119.cif |
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Users of the data should acknowledge the original authors of the
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