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Information card for entry 4069161
Preview
| Coordinates | 4069161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C170 H191 N9 O8 P8 Rh4 |
|---|---|
| Calculated formula | C170 H191 N9 O8 P8 Rh4 |
| SMILES | [Rh]12(OC(=CC(=[O]2)C)C)[P]2(C[P]31[C@H](CC[C@@H]3c1ccccc1)c1ccccc1)[C@H](CC[C@@H]2c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC |
| 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 | 13.4836 ± 0.0008 Å |
| b | 33.964 ± 0.002 Å |
| c | 34.807 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15940.1 ± 1.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.113 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
4069161.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4069161.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. |
4069161.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069161.cif |
| 40157 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069160, 4069161, 4069162, 4069163 via cif-deposit CGI script. |
4069161.cif |
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Users of the data should acknowledge the original authors of the
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