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Information card for entry 2230356
Preview
| Coordinates | 2230356.cif |
|---|---|
| Structure factors | 2230356.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^](pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate |
|---|---|
| Formula | C17 H15 Cu N3 O8 |
| Calculated formula | C17 H15 Cu N3 O8 |
| SMILES | [Cu]12([n]3cn(c4ccc(C(=O)O)cc4)cc3)([n]3c(C(=O)O1)cccc3C(=O)O2)[OH2].O |
| Title of publication | Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^](pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate |
| Authors of publication | Kong, Fanzhen; Yu, Zhangyu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m783 |
| a | 8.1638 ± 0.0005 Å |
| b | 8.2081 ± 0.0005 Å |
| c | 13.1265 ± 0.0018 Å |
| α | 84.353 ± 0.016° |
| β | 85.789 ± 0.013° |
| γ | 80.736 ± 0.014° |
| Cell volume | 862.43 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0409 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (current) | 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 2/23/03. |
2230356.cif 2230356.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. |
2230356.cif 2230356.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230356.cif 2230356.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. | 2230356.cif 2230356.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230356.cif 2230356.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230356.cif 2230356.hkl |
| 22336 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230356 via cif-deposit CGI script. |
2230356.cif |
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Users of the data should acknowledge the original authors of the
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