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Information card for entry 4518903
Preview
| Coordinates | 4518903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 N2 O2 |
|---|---|
| Calculated formula | C8 H6 N2 O2 |
| Title of publication | Photoinduced Iron-Catalyzed ipso-Nitration of Aryl Halides via Single-Electron Transfer |
| Authors of publication | Wu, Cunluo; Bian, Qilong; Ding, Tao; Tang, Mingming; Zhang, Wenkai; Xu, Yuanqing; Liu, Baoying; Xu, Hao; Li, Hai-Bei; Fu, Hua |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 9561 - 9568 |
| a | 8.4501 ± 0.0015 Å |
| b | 5.9208 ± 0.001 Å |
| c | 15.748 ± 0.003 Å |
| α | 90° |
| β | 99.991 ± 0.008° |
| γ | 90° |
| Cell volume | 775.9 ± 0.2 Å3 |
| Cell temperature | 298.15 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267624 (current) | 2021-07-18 | cif/ Adding structures of 4518903 via cif-deposit CGI script. |
4518903.cif |
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Users of the data should acknowledge the original authors of the
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