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Information card for entry 7056845
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| Coordinates | 7056845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-amino-1,2,4-oxadiazol-5-one |
|---|---|
| Chemical name | amino oxadiazolone |
| Formula | C2 H3 N3 O2 |
| Calculated formula | C2 H3 N3 O2 |
| SMILES | C1(=O)ON=C(N1)N |
| Title of publication | 3-Amino-1,2,4(4H)-oxadiazol-5-one (AOD) and its nitrogen-rich salts: a class of insensitive energetic materials |
| Authors of publication | Kumar, A. Sudheer; Sasidharan, Nimesh; Ganguly, Rakesh; Leow, Dasheng; Hng, Huey Hoon |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 3 |
| Pages of publication | 1840 |
| a | 9.386 ± 0.0016 Å |
| b | 3.5384 ± 0.0006 Å |
| c | 12.154 ± 0.002 Å |
| α | 90° |
| β | 109.139 ± 0.006° |
| γ | 90° |
| Cell volume | 381.34 ± 0.11 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230573 (current) | 2019-11-17 | cif/ Updating files of 7056845, 7056846, 7056847, 7056848 Original log message: Adding full bibliography for 7056845--7056848.cif. |
7056845.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7056845.cif |
| 204562 | 2017-12-28 | cif/ Adding structures of 7056845, 7056846, 7056847, 7056848 via cif-deposit CGI script. |
7056845.cif |
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Users of the data should acknowledge the original authors of the
structural data.