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Information card for entry 1506016
Preview
| Coordinates | 1506016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H42 N4 O4 Zn |
|---|---|
| Calculated formula | C50 H42 N4 O4 Zn |
| SMILES | [Zn]12([N]3=C(C(=C4OC[C@@H](N14)c1ccccc1)c1ccccc1)OC[C@@H]3c1ccccc1)N1[C@@H](COC1=C(C1=[N]2[C@H](c2ccccc2)CO1)c1ccccc1)c1ccccc1.[Zn]12([N]3=C(C(=C4OC[C@H](N14)c1ccccc1)c1ccccc1)OC[C@H]3c1ccccc1)N1[C@H](COC1=C(C1=[N]2[C@@H](c2ccccc2)CO1)c1ccccc1)c1ccccc1 |
| Title of publication | Single enantiomer, chiral donor-acceptor metal complexes from bisoxazoline pseudoracemates. |
| Authors of publication | Atkins, Jeffery M.; Moteki, Shin A.; Dimagno, Stephen G.; Takacs, James M. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 13 |
| Pages of publication | 2759 - 2762 |
| a | 10.9538 ± 0.0011 Å |
| b | 13.767 ± 0.0013 Å |
| c | 14.2985 ± 0.0014 Å |
| α | 85.063 ± 0.002° |
| β | 69.181 ± 0.001° |
| γ | 79.617 ± 0.001° |
| Cell volume | 1981.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0346 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
1506016.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. |
1506016.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506016.cif |
| 47929 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506016 via cif-deposit CGI script. |
1506016.cif |
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