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Information card for entry 7205541
Preview
| Coordinates | 7205541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H44 Cl2 O2 P2 Pd2 |
|---|---|
| Calculated formula | C36 H44 Cl2 O2 P2 Pd2 |
| SMILES | [Pd]12([Cl][Pd]3([Cl]1)[P](Oc1c3cccc1c1ccccc1)(C(C)C)C(C)C)[P](Oc1c2cccc1c1ccccc1)(C(C)C)C(C)C |
| Title of publication | An efficient protocol for the palladium-catalysed Suzuki‒Miyaura cross-coupling |
| Authors of publication | Marziale, Alexander N.; Jantke, Dominik; Faul, Stefan H.; Reiner, Thomas; Herdtweck, Eberhardt; Eppinger, Jörg |
| Journal of publication | Green Chemistry |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 169 |
| a | 17.6026 ± 0.0006 Å |
| b | 17.6026 ± 0.0006 Å |
| c | 23.747 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7358 ± 0.5 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0287 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180386 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205541.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' |
7205541.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 {}' |
7205541.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205541.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205541.cif |
| 14927 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205540, 7205541 via cif-deposit CGI script. |
7205541.cif |
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Users of the data should acknowledge the original authors of the
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