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Information card for entry 4108133
Preview
| Coordinates | 4108133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C77 H61 B F20 Hf N2 |
|---|---|
| Calculated formula | C63 H45 B F20 Hf N2 |
| SMILES | [Hf]1([n]2c(c3c4c(ccc3)cccc4)cccc2C(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1C(C)C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Intra- and Intermolecular NMR Studies on the Activation of Arylcyclometallated Hafnium Pyridyl-Amido Olefin Polymerization Precatalysts |
| Authors of publication | Cristiano Zuccaccia; Alceo Macchioni; Vincenzo Busico; Roberta Cipullo; Giovanni Talarico; Francesca Alfano; Harold W. Boone; Kevin A. Frazier; Phillip D. Hustad; James C. Stevens; Paul C. Vosejpka; Khalil A. Abboud |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 10354 - 10368 |
| a | 14.4141 ± 0.0007 Å |
| b | 15.6207 ± 0.0008 Å |
| c | 17.4973 ± 0.0009 Å |
| α | 73.652 ± 0.001° |
| β | 79.656 ± 0.001° |
| γ | 62.921 ± 0.001° |
| Cell volume | 3359.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178827 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81. |
4108133.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108133.cif |
| 56469 | 2012-05-11 | cif/ Adding structures of 4108133 via cif-deposit CGI script. |
4108133.cif |
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