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Information card for entry 2231658
Preview
| Coordinates | 2231658.cif |
|---|---|
| Structure factors | 2231658.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(cyanamide-κ<i>N</i>)[4-(1<i>H</i>-imidazol-1-yl)phenol- κ<i>N</i>^3^]bis(nitrato-κ<i>O</i>)copper(II) |
|---|---|
| Formula | C20 H20 Cu N10 O8 |
| Calculated formula | C20 H20 Cu N10 O8 |
| SMILES | c1cn(c[n]1[Cu]([N]#CN)([N]#CN)[n]1ccn(c1)c1ccc(cc1)O)c1ccc(cc1)O.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Bis(cyanamide-κ<i>N</i>)[4-(1<i>H</i>-imidazol-1-yl)phenol-κ<i>N</i>^3^]bis(nitrato-κ<i>O</i>)copper(II) |
| Authors of publication | Yu, Rui-Jin; Deng, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1253 |
| a | 8.2235 ± 0.0007 Å |
| b | 8.7144 ± 0.0008 Å |
| c | 9.4553 ± 0.0009 Å |
| α | 110.808 ± 0.001° |
| β | 96.696 ± 0.002° |
| γ | 98.883 ± 0.002° |
| Cell volume | 614.92 ± 0.1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
2231658.cif 2231658.hkl |
| 181238 | 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 2/23/16. |
2231658.cif 2231658.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. |
2231658.cif 2231658.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231658.cif 2231658.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. | 2231658.cif 2231658.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231658.cif 2231658.hkl |
| 27789 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231658 via cif-deposit CGI script. |
2231658.cif |
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Users of the data should acknowledge the original authors of the
structural data.