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Information card for entry 4128618
Preview
| Coordinates | 4128618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | neiti17 |
|---|---|
| Formula | C108 H104 Br0.55 Cl1.45 Fe2 Mg N8 O4 P4 |
| Calculated formula | C108 H104 Br0.554 Cl1.446 Fe2 Mg N8 O4 P4 |
| 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 | 30.2467 ± 0.0004 Å |
| b | 30.2467 ± 0.0004 Å |
| c | 40.3458 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 36910.9 ± 1.1 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 9 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0925 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.1745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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 |
|---|---|---|---|
| 221699 (current) | 2019-11-03 | cif/ Adding structures of 4128618 via cif-deposit CGI script. |
4128618.cif |
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Users of the data should acknowledge the original authors of the
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