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Information card for entry 4084361
Preview
| Coordinates | 4084361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H38 Fe O Si2 |
|---|---|
| Calculated formula | C25 H38 Fe O Si2 |
| SMILES | [Fe]1234([Si](C)(C)C)(=C=C([Si](C)(C)C)c5ccccc5)(C#[O])[c]5([c]4([c]3([c]2([c]15C)C)C)C)C |
| Title of publication | Formation of Hydroxyindenyl and Vinylidene Ligands by Reaction of Internal Alkynes with Cp*Fe(CO)(NCMe)Ph |
| Authors of publication | Kalman, Steven E.; Gunnoe, T. Brent; Sabat, Michal |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 19 |
| Pages of publication | 5457 |
| a | 18.407 ± 0.009 Å |
| b | 18.427 ± 0.009 Å |
| c | 17.5 ± 0.009 Å |
| α | 90° |
| β | 118.007 ± 0.007° |
| γ | 90° |
| Cell volume | 5241 ± 5 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.1262 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.2895 |
| Weighted residual factors for all reflections included in the refinement | 0.304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178732 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/43. |
4084361.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 {}' |
4084361.cif |
| 127226 | 2014-11-12 | cif/ Updating files of 4084360, 4084361 Original log message: Adding full bibliography for 4084360--4084361.cif. |
4084361.cif |
| 123320 | 2014-09-07 | cif/ Adding structures of 4084360, 4084361 via cif-deposit CGI script. |
4084361.cif |
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Users of the data should acknowledge the original authors of the
structural data.