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Information card for entry 8000456
Preview
| Coordinates | 8000456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H26 N2 O7 Zn2 |
|---|---|
| Calculated formula | C26 H26 N2 O7 Zn2 |
| SMILES | [Zn]123[O]=C(O[Zn](Oc4ccccc4C=[N]2c2ccccc2[NH]3Cc2ccccc2)([O]=C(O1)C)OC(=O)C)C |
| Title of publication | Enantiomeric Excess Dependent Splitting of NMR Signal through Dynamic Chiral Inversion and Coligand Exchange in a Coordination Complex. |
| Authors of publication | Takimoto, Kazuyoshi; Ishihara, Shinsuke; Labuta, Jan; Březina, Václav; Payne, Daniel T.; Hill, Jonathan P.; Ariga, Katsuhiko; Sumita, Masato; Mori, Shigeki; Sato, Hisako |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 19 |
| Pages of publication | 8164 - 8169 |
| a | 11.7122 ± 0.0003 Å |
| b | 13.4138 ± 0.0003 Å |
| c | 16.8162 ± 0.0004 Å |
| α | 90° |
| β | 103.261 ± 0.002° |
| γ | 90° |
| Cell volume | 2571.46 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000456.cif |
| 257160 | 2020-10-04 | cif/ Updating files of 8000456 Original log message: Adding full bibliography for 8000456.cif. |
8000456.cif |
| 256472 | 2020-09-17 | cif/ Adding structures of 8000456 via cif-deposit CGI script. |
8000456.cif |
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Users of the data should acknowledge the original authors of the
structural data.