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Information card for entry 4105231
Preview
| Coordinates | 4105231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H50 Cl5 N O4 P Rh |
|---|---|
| Calculated formula | C43 H50 Cl5 N O4 P Rh |
| SMILES | C(Cl)Cl.c1(ccccc1)C1(c2ccccc2)[C@H]2[C@H](C(c3ccccc3)(c3ccccc3)O[P](N(C)C)(O1)[Rh]134([CH]5=[CH]1CC[CH]3=[CH]4CC5)Cl)OC(C)(C)O2.C(Cl)Cl |
| Title of publication | Enantioselective Rhodium-Catalyzed [2 + 2 + 2] Cycloadditions of Terminal Alkynes and Alkenyl Isocyanates: Mechanistic Insights Lead to a Unified Model that Rationalizes Product Selectivity |
| Authors of publication | Derek M. Dalton; Kevin M. Oberg; Robert T. Yu; Ernest E. Lee; Stéphane Perreault; Mark Emil Oinen; Melissa L. Pease; Guillaume Malik; Tomislav Rovis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15717 - 15728 |
| a | 10.8877 ± 0.0003 Å |
| b | 18.0279 ± 0.0005 Å |
| c | 11.1484 ± 0.0003 Å |
| α | 90° |
| β | 91.924 ± 0.001° |
| γ | 90° |
| Cell volume | 2187 ± 0.1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0786 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178798 (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 4/10/52. |
4105231.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 {}' |
4105231.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105231.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105231.cif |
| 30425 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105231 via cif-deposit CGI script. |
4105231.cif |
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Users of the data should acknowledge the original authors of the
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