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Information card for entry 2241731
Preview
| Coordinates | 2241731.cif |
|---|---|
| Structure factors | 2241731.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [2,7,12-Trimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-\ 1(17),13,15-triene-κ^4^<i>N</i>]copper(II) bis(perchlorate) |
|---|---|
| Formula | C16 H28 Cl2 Cu N4 O8 |
| Calculated formula | C16 H28 Cl2 Cu N4 O8 |
| SMILES | [Cu]123([n]4c5cccc4[C@H]([NH]1CCC[N]2(C)CCC[NH]3[C@H]5C)C)(OCl(=O)(=O)=O)OCl(=O)(=O)=O |
| Title of publication | Synthesis and crystal structure of [2,7,12-trimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-κ^4^<i>N</i>]copper(II) bis(perchlorate) |
| Authors of publication | Hilvano, Edward Gabrielle V.; Yang, Guang; Emnacen, Inno A.; Rybak-Akimova, Elena V.; Billones, Junie B.; Carrillo, Maria Constancia O.; Noll, Bruce C.; Organo, Voltaire G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 1009 - 1012 |
| a | 8.6918 ± 0.0012 Å |
| b | 12.0588 ± 0.0016 Å |
| c | 20.068 ± 0.003 Å |
| α | 90° |
| β | 90.153 ± 0.003° |
| γ | 90° |
| Cell volume | 2103.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0272 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
2241731.cif 2241731.hkl |
| 183843 | 2016-06-23 | cif/ hkl/ Adding structures of 2241731 via cif-deposit CGI script. |
2241731.cif 2241731.hkl |
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