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Information card for entry 2235862
Preview
| Coordinates | 2235862.cif |
|---|---|
| Structure factors | 2235862.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1- one]bis(thiocyanato-κ<i>N</i>)copper(II) |
|---|---|
| Formula | C24 H22 Cu N8 O2 S2 |
| Calculated formula | C24 H22 Cu N8 O2 S2 |
| SMILES | c1[n](cnn1CCC(=O)c1ccccc1)[Cu]([n]1cn(CCC(=O)c2ccccc2)nc1)(N=C=S)N=C=S |
| Title of publication | Bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1-one]bis(thiocyanato-κ<i>N</i>)copper(II) |
| Authors of publication | Cai, Hua; Guo, Ying; Li, Jian-Gang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1115 |
| a | 9.8643 ± 0.0008 Å |
| b | 10.1267 ± 0.0009 Å |
| c | 14.3538 ± 0.0012 Å |
| α | 91.149 ± 0.001° |
| β | 101.27 ± 0.001° |
| γ | 110.857 ± 0.001° |
| Cell volume | 1307.75 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
2235862.cif 2235862.hkl |
| 181280 | 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 2/23/58. |
2235862.cif 2235862.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. |
2235862.cif 2235862.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235862.cif 2235862.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. | 2235862.cif 2235862.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235862.cif 2235862.hkl |
| 65937 | 2012-09-06 | cif/ Adding structures of 2235862 via cif-deposit CGI script. |
2235862.cif |
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Users of the data should acknowledge the original authors of the
structural data.