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Information card for entry 1574739
Preview
| Coordinates | 1574739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H139 Ca N5 |
|---|---|
| Calculated formula | C81 H125 Ca N5 |
| Title of publication | Reductive Cyclotrimerization of CO and Isonitriles with a Highly Reactive CaI Synthon |
| Authors of publication | Thum, Stefan; Mai, Jonathan; Schmidt, Marcel A.; Langer, Jens; Harder, Sjoerd |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 13.482 ± 0.0003 Å |
| b | 16.3223 ± 0.0005 Å |
| c | 20.27 ± 0.0005 Å |
| α | 68.531 ± 0.002° |
| β | 87.284 ± 0.002° |
| γ | 76.379 ± 0.002° |
| Cell volume | 4030.6 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.4 K |
| Ambient diffraction temperature | 100 ± 0.4 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1628 |
| Weighted residual factors for all reflections included in the refinement | 0.1683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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 |
|---|---|---|---|
| 299829 (current) | 2025-05-28 | cif/ Adding structures of 1574737, 1574738, 1574739, 1574740, 1574741 via cif-deposit CGI script. |
1574739.cif |
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Users of the data should acknowledge the original authors of the
structural data.