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Information card for entry 4082255
Preview
| Coordinates | 4082255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H46 F3 N O3 P2 Pd S |
|---|---|
| Calculated formula | C55 H46 F3 N O3 P2 Pd S |
| SMILES | [Pd]12([P](c3c(c4c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc41)c1c(cc3)cccc1)(c1ccccc1)c1ccccc1)c1ccccc1[C@@H](C)[N]2(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Conformational Changes and Anion‒Cation Interactions in Palladium-Cyclometalated BINAP and Chiraphos Cationic Complexes. A Structural Study via NMR and X-ray Methods |
| Authors of publication | Nama, Devendrababu; Butti, Pietro; Pregosin, Paul S. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 20 |
| Pages of publication | 4942 - 4954 |
| a | 17.6911 ± 0.001 Å |
| b | 11.519 ± 0.0006 Å |
| c | 23.0571 ± 0.0013 Å |
| α | 90° |
| β | 90.832 ± 0.001° |
| γ | 90° |
| Cell volume | 4698.2 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4073386 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209981 (current) | 2018-08-20 | cif/4/ Updating bibliography in entries 4073386, 4082255. Marking entry 4082255 as a duplicate of entry 4073386. |
4082255.cif |
| 178711 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22. |
4082255.cif |
| 158274 | 2015-09-24 | cif/4 Fixing wrong Z values and formulae |
4082255.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 {}' |
4082255.cif |
| 99255 | 2014-01-30 | cif/ Adding structures of 4082255 via cif-deposit CGI script. |
4082255.cif |
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