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Information card for entry 7129293
Preview
| Coordinates | 7129293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H24 Cl2 N6 O9 Zn |
|---|---|
| Calculated formula | C34 H24 Cl2 N6 O9 Zn |
| SMILES | [Zn]12([OH2])([n]3c(ccc4nc5ccccc5cc34)c3[n]1cccc3)[n]1c(ccc3nc4ccccc4cc13)c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | An NAD±type earth-abundant metal complex enabling photo-driven alcohol oxidation |
| Authors of publication | Ohtsu, Hideki; Takaoka, Mikio; Tezuka, Yosuke; Tsuge, Kiyoshi; Tanaka, Koji |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 8.5341 ± 0.0006 Å |
| b | 12.5136 ± 0.0008 Å |
| c | 15.6372 ± 0.0009 Å |
| α | 102.988 ± 0.0015° |
| β | 96.6921 ± 0.0017° |
| γ | 91.0663 ± 0.0018° |
| Cell volume | 1614.39 ± 0.18 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.135 |
| Residual factor for significantly intense reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.2032 |
| Weighted residual factors for all reflections included in the refinement | 0.2363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270859 (current) | 2021-11-25 | cif/ Adding structures of 7129293, 7129294 via cif-deposit CGI script. |
7129293.cif |
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