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Information card for entry 4129327
Preview
| Coordinates | 4129327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 F6 N4 O2 Pd |
|---|---|
| Calculated formula | C31 H26 F6 N4 O2 Pd |
| SMILES | [Pd]12([NH2][C@@H](C)c3ccccc3)N([C@@H](C)c3ccccc3)C(=O)c3cccc([n]13)C(=O)N2c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Simultaneous chirality sensing of multiple amines by (19)F NMR. |
| Authors of publication | Zhao, Yanchuan; Swager, Timothy M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 9 |
| Pages of publication | 3221 - 3224 |
| a | 10.082 ± 0.0002 Å |
| b | 14.0144 ± 0.0003 Å |
| c | 20.7098 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2926.15 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for significantly intense reflections | 0.0426 |
| Weighted residual factors for all reflections included in the refinement | 0.0429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240062 (current) | 2019-11-25 | cif/ Adding structures of 4129327 via cif-deposit CGI script. |
4129327.cif |
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