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Information card for entry 4104068
Preview
| Coordinates | 4104068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tris[2'-(1-adamantylcarbonyl)oxy-1,1'-biphenyl-2-yl]phosphite oxide tris-dichloromethane solute |
|---|---|
| Formula | C72 H75 Cl6 O10 P |
| Calculated formula | C72 H75 Cl6 O10 P |
| SMILES | c1(c(cccc1)OP(=O)(Oc1c(cccc1)c1c(cccc1)OC(=O)C12CC3CC(C1)CC(C2)C3)Oc1c(cccc1)c1c(cccc1)OC(=O)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)OC(=O)C12CC3CC(C1)CC(C2)C3.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Helical Triskelion Monophosphites as Ligands in Asymmetric Catalysis |
| Authors of publication | Manfred T. Reetz; Hongchao Guo; Jun-An Ma; Richard Goddard; Richard J. Mynott |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4136 - 4142 |
| a | 13.262 ± 0.0007 Å |
| b | 13.9991 ± 0.0006 Å |
| c | 18.9895 ± 0.0008 Å |
| α | 100.216 ± 0.002° |
| β | 102.279 ± 0.002° |
| γ | 102.329 ± 0.002° |
| Cell volume | 3272.5 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1906 |
| Residual factor for significantly intense reflections | 0.0973 |
| Weighted residual factors for significantly intense reflections | 0.2505 |
| Weighted residual factors for all reflections included in the refinement | 0.3124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104068.cif |
| 178786 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40. |
4104068.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 {}' |
4104068.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104068.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104068.cif |
| 28575 | 2011-10-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4104068 via cif-deposit CGI script. |
4104068.cif |
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Users of the data should acknowledge the original authors of the
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