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Information card for entry 4079317
Preview
| Coordinates | 4079317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H64 Cl2 Cr N O5 P2 |
|---|---|
| Calculated formula | C51 H64 Cl2 Cr N O5 P2 |
| SMILES | [Cr]1(Cl)(Cl)([P](C=P(/C(=N/c2c(cc(cc2C)C)C)O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1 |
| Title of publication | Synthesis and Catalytic Oligomerization Activity of Chromium Catalysts of Ligand Systems with Switchable Connectivity |
| Authors of publication | Kulangara, Shaneesh Vadake; Mason, Chris; Juba, Michael; Yang, Yun; Thapa, Indira; Gambarotta, Sandro; Korobkov, Ilia; Duchateau, Rob |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 17 |
| Pages of publication | 6438 |
| a | 12.174 ± 0.003 Å |
| b | 12.264 ± 0.003 Å |
| c | 18.999 ± 0.005 Å |
| α | 101.532 ± 0.004° |
| β | 101.101 ± 0.004° |
| γ | 110.256 ± 0.004° |
| Cell volume | 2499.5 ± 1.1 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1736 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178682 (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 4/07/93. |
4079317.cif |
| 132563 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removed trailing "===END===" strings from values of '_refine_diff_density_rms' tag for 87 CIFs in range 4. |
4079317.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 {}' |
4079317.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079317.cif |
| 72398 | 2013-01-21 | cif/ Adding structures of 4079309, 4079310, 4079311, 4079312, 4079313, 4079314, 4079315, 4079316, 4079317, 4079318 via cif-deposit CGI script. |
4079317.cif |
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Users of the data should acknowledge the original authors of the
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