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Information card for entry 4517675
Preview
| Coordinates | 4517675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H6 N10 O3 |
|---|---|
| Calculated formula | C3 H6 N10 O3 |
| Title of publication | Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring |
| Authors of publication | Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M. |
| Journal of publication | ACS Applied Energy Materials |
| Year of publication | 2020 |
| a | 3.9941 ± 0.0003 Å |
| b | 6.9994 ± 0.0005 Å |
| c | 7.9791 ± 0.0006 Å |
| α | 76.766 ± 0.002° |
| β | 76.857 ± 0.003° |
| γ | 79.825 ± 0.003° |
| Cell volume | 209.62 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252133 (current) | 2020-05-19 | cif/ Adding structures of 4517675 via cif-deposit CGI script. |
4517675.cif |
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Users of the data should acknowledge the original authors of the
structural data.