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Information card for entry 2108591
Preview
| Coordinates | 2108591.cif |
|---|---|
| Structure factors | 2108591.hkl |
| Original paper (by DOI) | HTML |
| Formula | C28 H50 Cu N6 O7 |
|---|---|
| Calculated formula | C28 H50 Cu N6 O7 |
| SMILES | [Cu]123([OH2])[NH]4CC[NH]1CN(C[NH]2CC[NH]3CN(C4)CCCC)CCCC.O.O=C([O-])c1cc2cc(ccc2cc1)C(=O)[O-].O |
| Title of publication | Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand |
| Authors of publication | Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| a | 10.946 ± 0.002 Å |
| b | 12.502 ± 0.003 Å |
| c | 13.029 ± 0.003 Å |
| α | 70.34 ± 0.03° |
| β | 79.99 ± 0.03° |
| γ | 73.06 ± 0.03° |
| Cell volume | 1600.5 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1647 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.61 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249568 (current) | 2020-03-20 | cif/ hkl/ Adding structures of 2108591, 2108592 via cif-deposit CGI script. |
2108591.cif 2108591.hkl |
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Users of the data should acknowledge the original authors of the
structural data.