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Information card for entry 1517870
Preview
| Coordinates | 1517870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Cl N Rh |
|---|---|
| Calculated formula | C21 H26 Cl N Rh |
| SMILES | [cH]12[c]3([cH]4[cH]5[c]1(C(C)(C)C)[Rh]12345(c2ccccc2C=[N]1C)Cl)C(C)(C)C |
| Title of publication | Ligand Design for Rh(III)-Catalyzed C-H Activation: An Unsymmetrical Cyclopentadienyl Enables a Regioselective Synthesis of Dihydroisoquinolones. |
| Authors of publication | Hyster, Todd K.; Dalton, Derek M.; Rovis, Tomislav |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 254 - 258 |
| a | 11.7956 ± 0.0012 Å |
| b | 12.394 ± 0.0012 Å |
| c | 13.9527 ± 0.0014 Å |
| α | 85.713 ± 0.005° |
| β | 81.671 ± 0.006° |
| γ | 80.615 ± 0.005° |
| Cell volume | 1988.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517870.cif |
| 130963 | 2015-02-04 | cif/ Updating files of 1517870 Original log message: Adding full bibliography for 1517870.cif. |
1517870.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 {}' |
1517870.cif |
| 124464 | 2014-10-02 | cif/ Adding structures of 1517870 via cif-deposit CGI script. |
1517870.cif |
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Users of the data should acknowledge the original authors of the
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