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Information card for entry 4126238
Preview
| Coordinates | 4126238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-OH |
|---|---|
| Formula | C6 H5 N O3 |
| Calculated formula | C6 H5 N O3 |
| SMILES | Oc1c(N(=O)=O)cccc1 |
| Title of publication | CF2H, a Hydrogen Bond Donor. |
| Authors of publication | Sessler, Chanan D.; Rahm, Martin; Becker, Sabine; Goldberg, Jacob M.; Wang, Fang; Lippard, Stephen J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 6.3511 ± 0.0006 Å |
| b | 14.3305 ± 0.0014 Å |
| c | 6.6757 ± 0.0006 Å |
| α | 90° |
| β | 103.348 ± 0.002° |
| γ | 90° |
| Cell volume | 591.17 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198170 (current) | 2017-06-28 | cif/ Adding structures of 4126237, 4126238, 4126239, 4126240 via cif-deposit CGI script. |
4126238.cif |
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