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Information card for entry 2022836
Preview
| Coordinates | 2022836.cif |
|---|---|
| Structure factors | 2022836.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Azidomethyl)benzoic acid |
|---|---|
| Formula | C8 H7 N3 O2 |
| Calculated formula | C8 H7 N3 O2 |
| Title of publication | Conformational polymorphism of 3-(azidomethyl)benzoic acid |
| Authors of publication | Decato, Daniel; Jahnke, Michael; Berryman, Orion |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 3.8029 ± 0.0002 Å |
| b | 9.9199 ± 0.0005 Å |
| c | 11.5709 ± 0.0006 Å |
| α | 66.828 ± 0.002° |
| β | 82.168 ± 0.003° |
| γ | 82.245 ± 0.002° |
| Cell volume | 395.96 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285783 (current) | 2023-08-16 | cif/ hkl/ Adding structures of 2022834, 2022835, 2022836 via cif-deposit CGI script. |
2022836.cif 2022836.hkl |
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Users of the data should acknowledge the original authors of the
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