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Information card for entry 2108592
Preview
| Coordinates | 2108592.cif |
|---|---|
| Structure factors | 2108592.hkl |
| Original paper (by DOI) | HTML |
| Formula | C30 H52 Cu N6 O6 |
|---|---|
| Calculated formula | C30 H52 Cu N6 O6 |
| SMILES | [Cu]123[NH]4CC[NH]3CN(C[NH]2CC[NH]1CN(C4)CCCC)CCCC.O=C([O-])c1cc2c(cc1)ccc(C(=O)[O-])c2.OC.OC |
| 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 | 11.386 ± 0.002 Å |
| b | 14.063 ± 0.003 Å |
| c | 21.427 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3430.9 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0795 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1639 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
2108592.cif 2108592.hkl |
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