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Information card for entry 1565056
Preview
| Coordinates | 1565056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H8 N2 O |
|---|---|
| Calculated formula | C6 H8 N2 O |
| SMILES | C(=N\O)/c1cccn1C |
| Title of publication | Radical–Anion Coupling Through Reagent Design: Hydroxylation of Aryl Halides |
| Authors of publication | Greener, Andrew John; Ubysz, Patrycja; Owens-Ward, Will; Smith, George; Ocaña, Ivan; Whitwood, Adrian Charles; Chechik, Victor; James, Michael J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 18.1149 ± 0.0005 Å |
| b | 7.9429 ± 0.0002 Å |
| c | 18.0218 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2593.06 ± 0.12 Å3 |
| Cell temperature | 111 ± 3 K |
| Ambient diffraction temperature | 111 ± 3 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270107 (current) | 2021-10-29 | cif/ Adding structures of 1565056, 1565057 via cif-deposit CGI script. |
1565056.cif |
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Users of the data should acknowledge the original authors of the
structural data.