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Information card for entry 4066850
Preview
| Coordinates | 4066850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H26 Co N2 S |
|---|---|
| Calculated formula | C20 H26 Co N2 S |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Co]2345(=C1N(C=CN1C(C)C)C(C)C)Sc1ccccc1 |
| Title of publication | Cobalt 1,3-Diisopropyl-1H-imidazol-2-ylidene Complexes: Synthesis, Solid-State Structures, and Quantum Chemistry Calculations. |
| Authors of publication | Vélez, Carmen L; Markwick, Phineus R. L.; Holland, Ryan L.; Dipasquale, Antonio G.; Rheingold, Arnold L.; O'Connor, Joseph M |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 24 |
| Pages of publication | 6695 - 6702 |
| a | 11.024 ± 0.007 Å |
| b | 11.152 ± 0.007 Å |
| c | 16.276 ± 0.01 Å |
| α | 90° |
| β | 104.56 ± 0.007° |
| γ | 90° |
| Cell volume | 1937 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178560 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/68. |
4066850.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 {}' |
4066850.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066850.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066850.cif |
| 34005 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066848, 4066849, 4066850, 4066851 via cif-deposit CGI script. |
4066850.cif |
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Users of the data should acknowledge the original authors of the
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