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Information card for entry 4517390
Preview
| Coordinates | 4517390.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 Cl N4 O |
|---|---|
| Calculated formula | C16 H15 Cl N4 O |
| SMILES | n1(n[n+](c(NC(=O)c2ccccc2)c1)C)c1ccccc1.[Cl-] |
| Title of publication | Zwitterionic 1,2,3-Triazolium Amidate as a Catalyst for Photoinduced Hydrogen-Atom Transfer Radical Alkylation |
| Authors of publication | Ohmatsu, Kohsuke; Suzuki, Ryuhei; Furukawa, Yukino; Sato, Makoto; Ooi, Takashi |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 2627 |
| a | 12.465 ± 0.009 Å |
| b | 11.018 ± 0.007 Å |
| c | 22.209 ± 0.015 Å |
| α | 90° |
| β | 92.386 ± 0.014° |
| γ | 90° |
| Cell volume | 3048 ± 4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247952 (current) | 2020-02-08 | cif/ Adding structures of 4517390 via cif-deposit CGI script. |
4517390.cif |
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