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Information card for entry 4076317
Preview
| Coordinates | 4076317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H18 Co4 O12 |
|---|---|
| Calculated formula | C38 H18 Co4 O12 |
| SMILES | C([Co]12(C#[O])(C#[O])[CH]3=[C]1([C@@H]([C@H]([C]14=[CH]5[Co]1(C#[O])(C#[O])(C#[O])[Co]45(C#[O])(C#[O])C#[O])c1cc4c(cc1)cccc4)c1cc4c(cc1)cccc4)[Co]23(C#[O])(C#[O])C#[O])#[O] |
| Title of publication | Cobaltocene-Induced Low-Temperature Radical Coupling Reactions in a Cobalt‒Alkyne Series |
| Authors of publication | Melikyan, Gagik G.; Rivas, Bianca; Harutyunyan, Stepan; Carlson, Louis; Sepanian, Ruth |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1653 |
| a | 11.3 ± 0.0003 Å |
| b | 11.3 ± 0.0003 Å |
| c | 28.1345 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3592.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.138 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.248 |
| Weighted residual factors for all reflections included in the refinement | 0.2777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178652 (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 4/07/63. |
4076317.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4076317.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076317.cif |
| 51923 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076317, 4076318 via cif-deposit CGI script. |
4076317.cif |
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Users of the data should acknowledge the original authors of the
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