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Information card for entry 4344698
Preview
| Coordinates | 4344698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H39 Cu F3 N3 O3 S |
|---|---|
| Calculated formula | C19 H39 Cu F3 N3 O3 S |
| Title of publication | Synthesis and Catalytic Reactivity of a Dicopper(II) μ-η(2):η(2)-Peroxo Species Supported by 1,4,7-Tri-tert-butyl-1,4,7-triazacyclononane. |
| Authors of publication | Karahalis, Gregory J.; Thangavel, Arumugam; Chica, Bryant; Bacsa, John; Dyer, R. Brian; Scarborough, Christopher C. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 3 |
| Pages of publication | 1102 - 1107 |
| a | 11.1634 ± 0.0011 Å |
| b | 10.6776 ± 0.0011 Å |
| c | 20.125 ± 0.002 Å |
| α | 90° |
| β | 90.08 ± 0.002° |
| γ | 90° |
| Cell volume | 2398.9 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0893 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344698.cif |
| 175576 | 2016-02-04 | cif/ Adding structures of 4344698, 4344699, 4344700 via cif-deposit CGI script. |
4344698.cif |
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Users of the data should acknowledge the original authors of the
structural data.