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Information card for entry 4077806
Preview
| Coordinates | 4077806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1,1-tricarbonyl-1-[2,6-(dimethylphenyl)isocyanide]-2-[2,6-(dimethylphenyl) imino]-3-(p-chlorobenzyl)-4-[2,6-(dimethylphenyl)]-4-azamangancylobut-3-ene |
|---|---|
| Formula | C37 H33 Cl Mn N3 O3 |
| Calculated formula | C37 H33 Cl Mn N3 O3 |
| SMILES | [Mn]1([N](=C(C1=Nc1c(cccc1C)C)Cc1ccc(Cl)cc1)c1c(cccc1C)C)(C#[O])(C#[O])(C#[O])C#[N]c1c(cccc1C)C |
| Title of publication | CNR and CO Insertion Reactions of 2,6-Xylyl Isocyanide withp-Chlorobenzylpentacarbonylmanganese |
| Authors of publication | Becker, Thomas M.; Alexander, John J.; Krause Bauer, Jeanette A.; Nauss, Jeffrey L.; Wireko, Fred C. |
| Journal of publication | Organometallics |
| Year of publication | 1999 |
| Journal volume | 18 |
| Journal issue | 26 |
| Pages of publication | 5594 |
| a | 18.239 ± 0.006 Å |
| b | 15.971 ± 0.005 Å |
| c | 23.062 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6718 ± 4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.2871 |
| Residual factor for significantly intense reflections | 0.0882 |
| Weighted residual factors for significantly intense reflections | 0.1925 |
| Weighted residual factors for all reflections included in the refinement | 0.2975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178667 (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 4/07/78. |
4077806.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 {}' |
4077806.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077806.cif |
| 57224 | 2012-05-17 | cif/ Adding structures of 4077806, 4077807, 4077808 via cif-deposit CGI script. |
4077806.cif |
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Users of the data should acknowledge the original authors of the
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