Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516576
Preview
| Coordinates | 1516576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Rh(Xantphos)(PCy3)][BArF4] |
|---|---|
| Formula | C89 H77 B F24 O P3 Rh |
| Calculated formula | C89 H77 B F24 O P3 Rh |
| SMILES | FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.CC1(C)c2cccc3c2[O]2c4c1cccc4[P]([Rh]2([P]3(c1ccccc1)c1ccccc1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1 |
| Title of publication | Exploring the mechanism of the hydroboration of alkenes by amine‒boranes catalysed by [Rh(xantphos)]+ |
| Authors of publication | Johnson, Heather C.; Torry-Harris, Rebecca; Ortega, Laura; Theron, Robin; McIndoe, J. Scott; Weller, Andrew S. |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 3486 |
| a | 12.9076 ± 0.0001 Å |
| b | 17.803 ± 0.0002 Å |
| c | 19.959 ± 0.0003 Å |
| α | 87.9991 ± 0.0005° |
| β | 74.6948 ± 0.0005° |
| γ | 87.0039 ± 0.0006° |
| Cell volume | 4416.68 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections | 0.1393 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9426 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516576.cif |
| 124652 | 2014-10-06 | cif/ Updating files of 1516575, 1516576 Original log message: Adding full bibliography for 1516575--1516576.cif. |
1516576.cif |
| 116136 | 2014-06-07 | cif/ Adding structures of 1516575, 1516576 via cif-deposit CGI script. |
1516576.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.