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Information card for entry 4109452
Preview
| Coordinates | 4109452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H31 P |
|---|---|
| Calculated formula | C22 H31 P |
| Title of publication | Palladium-Catalyzed Asymmetric Phosphination. Scope, Mechanism, and Origin of Enantioselectivity |
| Authors of publication | Natalia F. Blank; Jillian R. Moncarz; Tim J. Brunker; Corina Scriban; Brian J. Anderson; Omar Amir; David S. Glueck; Lev N. Zakharov; James A. Golen; Christopher D. Incarvito; Arnold L. Rheingold |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 6847 - 6858 |
| a | 9.3903 ± 0.0014 Å |
| b | 12.4608 ± 0.0019 Å |
| c | 16.996 ± 0.003 Å |
| α | 90° |
| β | 93.718 ± 0.003° |
| γ | 90° |
| Cell volume | 1984.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1052 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1836 |
| Weighted residual factors for all reflections included in the refinement | 0.2056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4109452.cif |
| 178840 | 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 4/10/94. |
4109452.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109452.cif |
| 58226 | 2012-05-25 | cif/ Adding structures of 4109452 via cif-deposit CGI script. |
4109452.cif |
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Users of the data should acknowledge the original authors of the
structural data.