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Information card for entry 4079320
Preview
| Coordinates | 4079320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H27 B Cl2 N7 O3 P Ru |
|---|---|
| Calculated formula | C22 H27 B Cl2 N7 O3 P Ru |
| SMILES | [Ru]12([P]34OCC(O3)(CO4)C)([N]#CC)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)c1ccccc1.ClCCl |
| Title of publication | Catalytic Hydroarylation of Ethylene Using TpRu(L)(NCMe)Ph (L = 2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L′)(NCMe)Ph Systems (L′ = CO, PMe3, P(pyr)3, or P(OCH2)3CEt) |
| Authors of publication | Joslin, Evan E.; McMullin, Claire L.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 19 |
| Pages of publication | 6851 |
| a | 7.8849 ± 0.0002 Å |
| b | 12.4914 ± 0.0003 Å |
| c | 14.3261 ± 0.0003 Å |
| α | 81.278 ± 0.001° |
| β | 88.846 ± 0.001° |
| γ | 75.726 ± 0.001° |
| Cell volume | 1351.43 ± 0.06 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178682 (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 4/07/93. |
4079320.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4079320.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079320.cif |
| 72400 | 2013-01-21 | cif/ Adding structures of 4079320 via cif-deposit CGI script. |
4079320.cif |
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Users of the data should acknowledge the original authors of the
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