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Information card for entry 1504939
Preview
| Coordinates | 1504939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H38 Cu F6 N2 P3 |
|---|---|
| Calculated formula | C48 H38 Cu F6 N2 P3 |
| SMILES | [Cu]1([P](c2ccc3c(cccc3)c2c2c([P]1(c1ccccc1)c1ccccc1)ccc1c2cccc1)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Rapid enantiomeric excess and concentration determination using simple racemic metal complexes. |
| Authors of publication | Nieto, Sonia; Lynch, Vincent M.; Anslyn, Eric V.; Kim, Hyunwoo; Chin, Jik |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 22 |
| Pages of publication | 5167 - 5170 |
| a | 10.9409 ± 0.0005 Å |
| b | 12.4841 ± 0.0008 Å |
| c | 16.8887 ± 0.001 Å |
| α | 99.758 ± 0.002° |
| β | 102.567 ± 0.002° |
| γ | 106.012 ± 0.002° |
| Cell volume | 2098.4 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.0938 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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. |
1504939.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. |
1504939.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504939.cif |
| 42481 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504938, 1504939 via cif-deposit CGI script. |
1504939.cif |
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Users of the data should acknowledge the original authors of the
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