Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4107099
Preview
| Coordinates | 4107099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H32 B F20 O3 P Zr |
|---|---|
| Calculated formula | C49 H32 B F20 O3 P Zr |
| SMILES | [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.[cH]12[cH]3[cH]4[cH]5[cH]1[Zr]167892345([cH]2[cH]8[cH]7[cH]6[cH]12)Oc1c(cccc1)[P+](C(=O)O9)(C(C)(C)C)C(C)(C)C |
| Title of publication | Frustrated Lewis Pairs beyond the Main Group: Synthesis, Reactivity, and Small Molecule Activation with Cationic Zirconocene-Phosphinoaryloxide Complexes |
| Authors of publication | Andy M. Chapman; Mairi F. Haddow; Duncan F. Wass |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 18463 - 18478 |
| a | 11.4617 ± 0.0006 Å |
| b | 17.7678 ± 0.0008 Å |
| c | 22.7861 ± 0.001 Å |
| α | 90° |
| β | 100.121 ± 0.002° |
| γ | 90° |
| Cell volume | 4568.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178816 (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 4/10/70. |
4107099.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107099.cif |
| 54750 | 2012-04-29 | cif/ Adding structures of 4107099 via cif-deposit CGI script. |
4107099.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.