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Information card for entry 4065369
Preview
| Coordinates | 4065369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 N O5 P Pd S |
|---|---|
| Calculated formula | C34 H30 N O5 P Pd S |
| SMILES | [Pd]1([P](c2ccccc2S(=O)(=O)O1)(c1cccc2c1c(OC)ccc2)c1cccc2c1c(OC)ccc2)([n]1ccccc1)C |
| Title of publication | Structural Modification of Functionalized Phosphine Sulfonate-Based Palladium(II) Olefin Polymerization Catalysts |
| Authors of publication | Anselment, Timo M. J.; Wichmann, Christian; Anderson, Carly E.; Herdtweck, Eberhardt; Rieger, Bernhard |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 24 |
| Pages of publication | 6602 |
| a | 18.3019 ± 0.0003 Å |
| b | 15.526 ± 0.0003 Å |
| c | 24.669 ± 0.0005 Å |
| α | 90° |
| β | 93.5722 ± 0.0009° |
| γ | 90° |
| Cell volume | 6996.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0244 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.0589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178546 (current) | 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 4/06/53. |
4065369.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4065369.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 {}' |
4065369.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065369.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065369.cif |
| 33260 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065369 via cif-deposit CGI script. |
4065369.cif |
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