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Information card for entry 4124280
Preview
| Coordinates | 4124280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C97.97 H145.53 N8 O4 Zr2 |
|---|---|
| Calculated formula | C97.97 H145.528 N8 O4 Zr2 |
| Title of publication | Reversible 1,2-Alkyl Migration to Carbene and Ammonia Activation in an NHC-Zirconium Complex. |
| Authors of publication | Despagnet-Ayoub, Emmanuelle; Takase, Michael K.; Labinger, Jay A.; Bercaw, John E. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Pages of publication | 150817104804004 |
| a | 24.6453 ± 0.0007 Å |
| b | 19.6437 ± 0.0005 Å |
| c | 19.8192 ± 0.0006 Å |
| α | 90° |
| β | 90.3251 ± 0.0017° |
| γ | 90° |
| Cell volume | 9594.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0915 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153474 (current) | 2015-08-18 | cif/ Adding structures of 4124280 via cif-deposit CGI script. |
4124280.cif |
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