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Information card for entry 4067287
Preview
| Coordinates | 4067287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tricarbonyl-η4-[(Z)-3-(3-chlorophenyl)-4-methylene-5-propylidene -1,3-oxazolidin-2-one]iron(0) |
|---|---|
| Formula | C16 H12 Cl Fe N O5 |
| Calculated formula | C16 H12 Cl Fe N O5 |
| SMILES | C1(=O)N([C]23[C]4(=[CH](CC)[Fe]34([CH2]=2)(C#[O])(C#[O])C#[O])O1)c1cc(ccc1)Cl |
| Title of publication | Synthesis and Reactivity of η4-Diene-Fe(CO)3Complexes fromexo-2-Oxazolidinone Dienes. A Facile Generation of Stable Conjugated Enol-Enamido Species |
| Authors of publication | Ortega-Jiménez, Fernando; Benavides, Adriana; Delgado, Francisco; Jiménez-Vázquez, Hugo A.; Tamariz, Joaquín |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 149 |
| a | 7.3729 ± 0.0017 Å |
| b | 12.4058 ± 0.0016 Å |
| c | 19.0773 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1744.9 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194584 (current) | 2017-03-29 | cif/4/06/72/ (antanas@echidna.ibt.lt) Replacing the "\H" substring with the "\h" substring in the _chemical_name_systematic data item value in entries 4067285, 4067286, 4067287. |
4067287.cif |
| 178563 | 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 4/06/72. |
4067287.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 {}' |
4067287.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067287.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067287.cif |
| 34148 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067285, 4067286, 4067287, 4067288 via cif-deposit CGI script. |
4067287.cif |
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