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Information card for entry 4121715
Preview
| Coordinates | 4121715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H58 K N O5 P2 |
|---|---|
| Calculated formula | C52 H58 K N O5 P2 |
| SMILES | [K]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.P(c1cccc2[N-]c3cccc(P(c4ccccc4)c4ccccc4)c3Oc12)(c1ccccc1)c1ccccc1.O1CCCC1 |
| Title of publication | NiXantphos: A Deprotonatable Ligand for Room-Temperature Palladium-Catalyzed Cross-Couplings of Aryl Chlorides. |
| Authors of publication | Zhang, Jiadi; Bellomo, Ana; Trongsiriwat, Nisalak; Jia, Tiezheng; Carroll, Patrick J.; Dreher, Spencer D.; Tudge, Matthew T.; Yin, Haolin; Robinson, Jerome R.; Schelter, Eric J.; Walsh, Patrick J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 17 |
| Pages of publication | 6276 - 6287 |
| a | 10.8873 ± 0.0006 Å |
| b | 14.8827 ± 0.0009 Å |
| c | 15.9049 ± 0.0009 Å |
| α | 74.193 ± 0.003° |
| β | 72.57 ± 0.003° |
| γ | 74.146 ± 0.002° |
| Cell volume | 2313.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179019 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17. |
4121715.cif |
| 112739 | 2014-05-04 | cif/ Updating files of 4121715, 4121716, 4121717, 4121718 Original log message: Adding full bibliography for 4121715--4121718.cif. |
4121715.cif |
| 111369 | 2014-04-22 | cif/ Adding structures of 4121715, 4121716, 4121717, 4121718 via cif-deposit CGI script. |
4121715.cif |
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