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Information card for entry 4135115
Preview
| Coordinates | 4135115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H41 Fe O P3 |
|---|---|
| Calculated formula | C20 H41 Fe O P3 |
| Title of publication | Allenes for Versatile Iron-Catalyzed C-H Activation by Weak O-Coordination: Mechanistic Insights by Kinetics, Intermediate Isolation, and Computation. |
| Authors of publication | Messinis, Antonis M.; Finger, Lars H.; Hu, Lianrui; Ackermann, Lutz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 9.666 ± 0.002 Å |
| b | 13.466 ± 0.004 Å |
| c | 18.476 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2404.9 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254355 (current) | 2020-07-17 | cif/ Adding structures of 4135115 via cif-deposit CGI script. |
4135115.cif |
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Users of the data should acknowledge the original authors of the
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