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Information card for entry 2018724
Preview
| Coordinates | 2018724.cif |
|---|---|
| Structure factors | 2018724.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-dichloridotetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl- κ<i>N</i>^4^)propan-1-one]copper(II) hexahydrate |
|---|---|
| Formula | C44 H56 Cl2 Cu N12 O10 |
| Calculated formula | C44 H56 Cl2 Cu N12 O10 |
| SMILES | c1ccc(C(=O)CCn2c[n]([Cu]([n]3cnn(c3)CCC(=O)c3ccccc3)([n]3cn(CCC(=O)c4ccccc4)nc3)([n]3cnn(c3)CCC(=O)c3ccccc3)(Cl)Cl)cn2)cc1.O.O.O.O.O.O |
| Title of publication | Metal complexes with chloride and triazole-based ligands: investigation of a well-resolved up–up–down–down (uudd) cyclic water tetramer and <i>X</i>—H···Cl (<i>X</i> = O and C) hydrogen-bonding interactions |
| Authors of publication | Guo, Jian-Hua |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m344 - m346 |
| a | 7.9853 ± 0.0006 Å |
| b | 10.8365 ± 0.0007 Å |
| c | 28.974 ± 0.002 Å |
| α | 90° |
| β | 95.123 ± 0.001° |
| γ | 90° |
| Cell volume | 2497.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018724.cif 2018724.hkl |
| 180856 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018724.cif 2018724.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018724.cif 2018724.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018724.cif 2018724.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. | 2018724.cif 2018724.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018724.cif 2018724.hkl |
| 71301 | 2013-01-18 | cif/ Adding structures of 2018724 via cif-deposit CGI script. |
2018724.cif |
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Users of the data should acknowledge the original authors of the
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