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Information card for entry 2227868
Preview
| Coordinates | 2227868.cif |
|---|---|
| Structure factors | 2227868.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>catena</i>-Poly[[{2-[(2-hydroxyethyl)iminomethyl]-6- methoxyphenolato}copper(II)]-μ-thiocyanato] |
|---|---|
| Formula | C11 H12 Cu N2 O3 S |
| Calculated formula | C11 H12 Cu N2 O3 S |
| SMILES | [Cu]12(Oc3c(cccc3OC)C=[N]1CC[OH]2)N=C=S |
| Title of publication | <i>catena</i>-Poly[[{2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenolato}copper(II)]-μ-thiocyanato] |
| Authors of publication | Xue, Ling-Wei; Zhao, Gan-Qing; Han, Yong-Jun; Feng, Yun-Xiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m1172 - m1173 |
| a | 10.123 ± 0.002 Å |
| b | 11.812 ± 0.002 Å |
| c | 10.264 ± 0.002 Å |
| α | 90° |
| β | 94.122 ± 0.002° |
| γ | 90° |
| Cell volume | 1224.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227868.cif 2227868.hkl |
| 181199 | 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 2/22/78. |
2227868.cif 2227868.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. |
2227868.cif 2227868.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227868.cif 2227868.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. | 2227868.cif 2227868.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227868.cif 2227868.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227868.cif 2227868.hkl |
| 4905 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227868 via cif-deposit CGI script. |
2227868.cif |
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Users of the data should acknowledge the original authors of the
structural data.