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Information card for entry 8104691
Preview
| Coordinates | 8104691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H66 Cu4 N24 O5 S4 |
|---|---|
| Calculated formula | C68 H66 Cu4 N24 O5 S4 |
| Title of publication | Crystal structure of catena-poly[(μ2-methanolato-κ2 O:O)-(μ2-1-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-κ2N:N′)-(thiocyanato-κ1 N)copper(II)] 0.25 hydrate, C17H16CuN6OS ⋅ 0.5H2O |
| Authors of publication | Zhang, Ya-Wen; Wang, Xin-Ling; Yang, Jing; Wang, Xia; Yuan, Xian-Xian; Lv, Xin-Ya |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 721 - 723 |
| a | 10.3523 ± 0.0004 Å |
| b | 18.2609 ± 0.0009 Å |
| c | 9.9688 ± 0.0004 Å |
| α | 90° |
| β | 103.918 ± 0.004° |
| γ | 90° |
| Cell volume | 1829.2 ± 0.14 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273534 (current) | 2022-03-08 | cif/ Adding structures of 8104691 via cif-deposit CGI script. |
8104691.cif |
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Users of the data should acknowledge the original authors of the
structural data.