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Information card for entry 2234955
Preview
| Coordinates | 2234955.cif |
|---|---|
| Structure factors | 2234955.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>'){<i>N</i>-[(2-oxidonaphthalen-1-yl- κ<i>O</i>)methylidene]-<i>L</i>-valinato-κ<i>O</i>}copper(II) trihydrate |
|---|---|
| Formula | C26 H29 Cu N3 O6 |
| Calculated formula | C26 H29 Cu N3 O6 |
| SMILES | [Cu]123([N](C(C(=O)O2)C(C)C)=Cc2c(O3)ccc3c2cccc3)[n]2ccccc2c2[n]1cccc2.O.O.O |
| Title of publication | (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>'){<i>N</i>-[(2-oxidonaphthalen-1-yl-κ<i>O</i>)methylidene]-<small>L</small>-valinato-κ<i>O</i>}copper(II) trihydrate |
| Authors of publication | Zuo, Jian; Bi, Caifeng; Fan, Yuhua; Zhang, Nan; Zhang, Pengfei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m792 |
| a | 9.295 ± 0.001 Å |
| b | 9.7861 ± 0.0011 Å |
| c | 14.3819 ± 0.0015 Å |
| α | 79.971 ± 0.001° |
| β | 74.718 ± 0.001° |
| γ | 85.745 ± 0.002° |
| Cell volume | 1242.1 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
2234955.cif 2234955.hkl |
| 181271 | 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 2/23/49. |
2234955.cif 2234955.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. |
2234955.cif 2234955.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234955.cif 2234955.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. | 2234955.cif 2234955.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234955.cif 2234955.hkl |
| 61572 | 2012-07-05 | cif/ Adding structures of 2234955 via cif-deposit CGI script. |
2234955.cif |
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Users of the data should acknowledge the original authors of the
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