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Information card for entry 2242885
Preview
| Coordinates | 2242885.cif |
|---|---|
| Structure factors | 2242885.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-Diaqua(3,10-dimethyl-1,3,5,8,10,12-hexaazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^)copper(II) 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate) |
|---|---|
| Formula | C33 H44 Cu N6 O8 |
| Calculated formula | C33 H44 Cu N6 O8 |
| SMILES | C1C[NH]2[Cu]34([OH2])([NH](CN(C[NH]13)C)CC[NH]4CN(C2)C)[OH2].[O-]C(=O)c1c(O)c(c2c(c1)cccc2)Cc1c(O)c(C(=O)[O-])cc2c1cccc2 |
| Title of publication | Crystal structure of <i>trans</i>-diaqua(3,10-dimethyl-1,3,5,8,10,12-hexaazacyclotetradecane)copper(II) pamoate |
| Authors of publication | Tsymbal, Liudmyla V.; Andriichuk, Irina L.; Arion, Vladimir B.; Lampeka, Yaroslaw D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 533 - 536 |
| a | 9.8877 ± 0.0006 Å |
| b | 12.1406 ± 0.0007 Å |
| c | 14.576 ± 0.0009 Å |
| α | 71.594 ± 0.003° |
| β | 81.128 ± 0.003° |
| γ | 88.249 ± 0.003° |
| Cell volume | 1640.06 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2242885.cif 2242885.hkl |
| 214465 | 2019-04-03 | cif/ hkl/ Adding structures of 2242885 via cif-deposit CGI script. |
2242885.cif 2242885.hkl |
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