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Information card for entry 4066851
Preview
| Coordinates | 4066851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H26 Co N2 O2 S |
|---|---|
| Calculated formula | C20 H26 Co N2 O2 S |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Co]2345(=C1N(C=CN1C(C)C)C(C)C)S(c1ccccc1)(=O)=O |
| 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 | 14.704 ± 0.0004 Å |
| b | 14.0265 ± 0.0004 Å |
| c | 18.9878 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3916.15 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4066851.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066851.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066851.cif |
| 34005 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066848, 4066849, 4066850, 4066851 via cif-deposit CGI script. |
4066851.cif |
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Users of the data should acknowledge the original authors of the
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