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Information card for entry 2231666
Preview
| Coordinates | 2231666.cif |
|---|---|
| Structure factors | 2231666.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[4-(1-iminoethyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato- κ^2^<i>O</i>,<i>N</i>^4^]copper(II) |
|---|---|
| Formula | C24 H24 Cu N6 O2 |
| Calculated formula | C24 H24 Cu N6 O2 |
| SMILES | [Cu]12([NH]=C(c3c(n(c4ccccc4)nc3C)O2)C)[NH]=C(c2c(n(c3ccccc3)nc2C)O1)C |
| Title of publication | Bis[4-(1-iminoethyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>N</i>^4^]copper(II) |
| Authors of publication | Zhu, Hualing; Wang, Zhan; Wei, Zhen; Bai, Yanan; Xv, Xiaoping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1208 |
| a | 6.391 ± 0.006 Å |
| b | 9.01 ± 0.008 Å |
| c | 18.772 ± 0.017 Å |
| α | 90° |
| β | 98.701 ± 0.017° |
| γ | 90° |
| Cell volume | 1068.5 ± 1.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
2231666.cif 2231666.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. |
2231666.cif 2231666.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. |
2231666.cif 2231666.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231666.cif 2231666.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. | 2231666.cif 2231666.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231666.cif 2231666.hkl |
| 27797 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231666 via cif-deposit CGI script. |
2231666.cif |
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Users of the data should acknowledge the original authors of the
structural data.