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Information card for entry 8101872
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| Coordinates | 8101872.cif |
|---|---|
| External links | PubChem |
| Chemical name | N,N'-ethylene(bis(benzoylacetoniminato)copper(II) |
|---|---|
| Formula | C22 H22 Cu N2 O2 |
| Calculated formula | C22 H22 Cu N2 O2 |
| SMILES | [Cu]123OC(=CC(=[N]2CC[N]3=C(C=C(O1)c1ccccc1)C)C)c1ccccc1 |
| Title of publication | Refinement of the crystal structure of N,N'-ethylene-bis(benzoylacetoniminato) copper(II), Cu(C~22~H~22~N~2~O~2~), at 110 K |
| Authors of publication | Dehghanpour, S.; Mojahed, F.; Farzaneh, F. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 587 - 588 |
| a | 10.9246 ± 0.0012 Å |
| b | 7.7412 ± 0.0008 Å |
| c | 21.788 ± 0.002 Å |
| α | 90° |
| β | 96.572 ± 0.002° |
| γ | 90° |
| Cell volume | 1830.5 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101872.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101872.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101872.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101872.cif |
| 12611 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101872 via cif-deposit CGI script. |
8101872.cif |
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