Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071888
Preview
| Coordinates | 4071888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H51 B Cl9 F4 P2 Rh |
|---|---|
| Calculated formula | C61 H51 B Cl9 F4 P2 Rh |
| SMILES | [B](F)(F)(F)[F-].c12ccc(cc1)c1cccc3cc4cccc(c4cc13)c1ccc(cc1)[P](c1ccccc1)(c1ccccc1)[Rh]134([CH]5=[CH]1CC[CH]3=[CH]4CC5)[P]2(c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | New Trans-Chelating Ligands and Their Complexes and Catalytic Properties in the Mizoroki−Heck Arylation of Cyclohexene |
| Authors of publication | Kaganovsky, Luba; Cho, Kyung-Bin; Gelman, Dmitri |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 5139 |
| a | 11.0563 ± 0.0005 Å |
| b | 26.6545 ± 0.0013 Å |
| c | 20.6206 ± 0.001 Å |
| α | 90° |
| β | 104.7 ± 0.001° |
| γ | 90° |
| Cell volume | 5878 ± 0.5 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1217 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.1824 |
| Weighted residual factors for all reflections included in the refinement | 0.2044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178607 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18. |
4071888.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4071888.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071888.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071888.cif |
| 44098 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071886, 4071887, 4071888 via cif-deposit CGI script. |
4071888.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.