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Information card for entry 4128619
Preview
| Coordinates | 4128619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | neitw13 |
|---|---|
| Formula | C60 H52 Fe P2 |
| Calculated formula | C60 H52 Fe P2 |
| Title of publication | Identification and Reactivity of Cyclometalated Iron(II) Intermediates in Triazole-Directed Iron-Catalyzed C-H Activation. |
| Authors of publication | Boddie, Theresa E.; Carpenter, Stephanie H.; Baker, Tessa M.; DeMuth, Joshua C.; Cera, Gianpiero; Brennessel, William W.; Ackermann, Lutz; Neidig, Michael L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 31 |
| Pages of publication | 12338 - 12345 |
| a | 18.1339 ± 0.0018 Å |
| b | 10.2597 ± 0.001 Å |
| c | 25.508 ± 0.003 Å |
| α | 90° |
| β | 103.062 ± 0.002° |
| γ | 90° |
| Cell volume | 4622.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 4 |
| 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 | 0.1126 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221700 (current) | 2019-11-03 | cif/ Adding structures of 4128619 via cif-deposit CGI script. |
4128619.cif |
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