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Information card for entry 1508197
Preview
| Coordinates | 1508197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C62 H50 N O2 P |
|---|---|
| Calculated formula | C62 H50 N O2 P |
| SMILES | C(c1c(cccc1)P(c1ccccc1)c1ccccc1)[N+](C)(C)C.c1(c(c(cc2ccccc12)c1cc2ccccc2cc1)O)c1c(c(cc2ccccc12)c1cc2ccccc2cc1)[O-] |
| Title of publication | Ion-paired chiral ligands for asymmetric palladium catalysis. |
| Authors of publication | Ohmatsu, Kohsuke; Ito, Mitsunori; Kunieda, Tomoatsu; Ooi, Takashi |
| Journal of publication | Nature chemistry |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 473 - 477 |
| a | 10.736 ± 0.002 Å |
| b | 13.918 ± 0.003 Å |
| c | 17.475 ± 0.003 Å |
| α | 67.825 ± 0.004° |
| β | 89.276 ± 0.004° |
| γ | 73.543 ± 0.004° |
| Cell volume | 2305.9 ± 0.8 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 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 | 0.0887 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.1896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508197.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508197.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508197.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508197.cif |
| 62743 | 2012-07-09 | cif/ Adding structures of 1508197 via cif-deposit CGI script. |
1508197.cif |
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Users of the data should acknowledge the original authors of the
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