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Information card for entry 2241224
Preview
| Coordinates | 2241224.cif |
|---|---|
| Structure factors | 2241224.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | {6,6'-Dihydroxy-2,2'-[iminobis(propane-1,3-diylnitrilomethanylylidene)]diphenolato-κ^5^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1'^}copper(II) |
|---|---|
| Formula | C20 H23 Cu N3 O4 |
| Calculated formula | C20 H23 Cu N3 O4 |
| SMILES | [Cu]1234[N](CCC[NH]1CCC[N]2=Cc1c(c(ccc1)O)O3)=Cc1cccc(c1O4)O |
| Title of publication | Crystal structure of {6,6'-dihydroxy-2,2'-[iminobis(propane-1,3-diylnitrilomethanylylidene)]diphenolato-κ^5^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1'^}copper(II) |
| Authors of publication | Noor, Shabana; Kumar, Sarvendra; Sabir, Suhail; Seidel, Rüdiger W.; Goddard, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | m203 - m204 |
| a | 28.4747 ± 0.0008 Å |
| b | 6.186 ± 0.005 Å |
| c | 22.925 ± 0.012 Å |
| α | 90° |
| β | 114.792 ± 0.011° |
| γ | 90° |
| Cell volume | 3666 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0769 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.1784 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.246 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241224.cif 2241224.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241224.cif 2241224.hkl |
| 169819 | 2015-10-29 | cif/ hkl/ Adding structures of 2241224 via cif-deposit CGI script. |
2241224.cif 2241224.hkl |
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