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Information card for entry 2229816
Preview
| Coordinates | 2229816.cif |
|---|---|
| Structure factors | 2229816.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino- κ^2^<i>O</i>^2^,<i>N</i>]propanoato-κ<i>O</i>}(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate |
|---|---|
| Formula | C29 H27 Cu N3 O7 |
| Calculated formula | C29 H27 Cu N3 O7 |
| SMILES | [Cu]123(OC(=O)[C@@H]([N]2=Cc2cccc(OC)c2O1)Cc1ccc(O)cc1)[n]1cccc2c1c1[n]3cccc1cc2.O.O |
| Title of publication | {2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino-κ^2^<i>O</i>^2^,<i>N</i>]propanoato-κ<i>O</i>}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate |
| Authors of publication | Pu, Xuewei; Li, Lianzhi; Dong, Jianfang; Jing, Buqin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m465 - m466 |
| a | 11.755 ± 0.003 Å |
| b | 20.653 ± 0.005 Å |
| c | 13.202 ± 0.003 Å |
| α | 90° |
| β | 96.935 ± 0.004° |
| γ | 90° |
| Cell volume | 3181.7 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229816.cif 2229816.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229816.cif 2229816.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229816.cif 2229816.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. | 2229816.cif 2229816.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229816.cif 2229816.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229816.cif 2229816.hkl |
| 19291 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229816 via cif-deposit CGI script. |
2229816.cif |
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Users of the data should acknowledge the original authors of the
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