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Information card for entry 7134806
Preview
| Coordinates | 7134806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H158 Ca2 N4 O3 |
|---|---|
| Calculated formula | C94 H158 Ca2 N4 O3 |
| Title of publication | Low-Coordinate Calcium Peroxide and Oxide Complexes |
| Authors of publication | Thum, Stefan; Schmidt, Marcel A.; Langer, Jens; Harder, Sjoerd |
| Journal of publication | Chemical Communications |
| Year of publication | 2025 |
| a | 12.7723 ± 0.0003 Å |
| b | 12.8615 ± 0.0003 Å |
| c | 16.5534 ± 0.0003 Å |
| α | 71.5478 ± 0.0017° |
| β | 72.2458 ± 0.0017° |
| γ | 62.332 ± 0.002° |
| Cell volume | 2243.75 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.6 K |
| Ambient diffraction temperature | 100 ± 0.6 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300348 (current) | 2025-07-05 | cif/ Adding structures of 7134806, 7134807 via cif-deposit CGI script. |
7134806.cif |
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Users of the data should acknowledge the original authors of the
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