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Information card for entry 4086912
Preview
| Coordinates | 4086912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H32 B F20 O P Zr |
|---|---|
| Calculated formula | C61 H32 B F20 O P Zr |
| SMILES | [Zr]123456789(OC([P+](c%10c9cccc%10)(c9ccccc9)c9ccccc9)/C=C/c9ccccc9)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Frustrated Lewis Pair vs Metal‒Carbon σ-Bond Insertion Chemistry at an o-Phenylene-Bridged Cp2Zr+/PPh2 System |
| Authors of publication | Jian, Zhongbao; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| Journal volume | 36 |
| Journal issue | 2 |
| Pages of publication | 424 |
| a | 13.1659 ± 0.0002 Å |
| b | 15.0274 ± 0.0003 Å |
| c | 15.4047 ± 0.0003 Å |
| α | 79.974 ± 0.001° |
| β | 67.015 ± 0.001° |
| γ | 70.741 ± 0.002° |
| Cell volume | 2645.21 ± 0.09 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191371 (current) | 2017-02-04 | cif/ Updating files of 4086908, 4086909, 4086910, 4086911, 4086912, 4086913, 4086914, 4086915, 4086916, 4086917, 4086918 Original log message: Adding full bibliography for 4086908--4086918.cif. |
4086912.cif |
| 190314 | 2017-01-10 | cif/ Adding structures of 4086908, 4086909, 4086910, 4086911, 4086912, 4086913, 4086914, 4086915, 4086916, 4086917, 4086918 via cif-deposit CGI script. |
4086912.cif |
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Users of the data should acknowledge the original authors of the
structural data.