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Information card for entry 4069163
Preview
| Coordinates | 4069163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H34 P2 |
|---|---|
| Calculated formula | C33 H34 P2 |
| SMILES | P1([C@H](CC[C@@H]1c1ccccc1)c1ccccc1)CP1[C@H](CC[C@@H]1c1ccccc1)c1ccccc1 |
| Title of publication | Bridging Group Effects in Chelating Bis(2,5-diphenylphospholane) Ligands for Rhodium-Catalyzed Asymmetric Hydroformylation |
| Authors of publication | Axtell, Alex T.; Klosin, Jerzy; Whiteker, Gregory T.; Cobley, Christopher J.; Fox, Martin E.; Jackson, Mark; Abboud, Khalil A. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 10 |
| Pages of publication | 2993 |
| a | 40.301 ± 0.002 Å |
| b | 5.9112 ± 0.0003 Å |
| c | 11.5138 ± 0.0006 Å |
| α | 90° |
| β | 104.994 ± 0.001° |
| γ | 90° |
| Cell volume | 2649.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069163.cif |
| 178580 | 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 4/06/91. |
4069163.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 {}' |
4069163.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069163.cif |
| 40157 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069160, 4069161, 4069162, 4069163 via cif-deposit CGI script. |
4069163.cif |
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Users of the data should acknowledge the original authors of the
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