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Information card for entry 4070496
Preview
| Coordinates | 4070496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H55 P3 Pd Si |
|---|---|
| Calculated formula | C60 H55 P3 Pd Si |
| SMILES | [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2[Si](c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(C)CC=C(C)C |
| Title of publication | Bis(o-phosphinophenyl)silane as a Scaffold for Dynamic Behavior of H−Si and C−Si Bonds with Palladium(0) |
| Authors of publication | Takaya, Jun; Iwasawa, Nobuharu |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 23 |
| Pages of publication | 6636 |
| a | 12.462 ± 0.003 Å |
| b | 12.602 ± 0.003 Å |
| c | 16.283 ± 0.003 Å |
| α | 78.139 ± 0.009° |
| β | 84.032 ± 0.011° |
| γ | 79.523 ± 0.009° |
| Cell volume | 2455 ± 1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.243 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.794 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4070496.cif |
| 178593 | 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 4/07/04. |
4070496.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 {}' |
4070496.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070496.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070496.cif |
| 40740 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070495, 4070496 via cif-deposit CGI script. |
4070496.cif |
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Users of the data should acknowledge the original authors of the
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