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Information card for entry 4517673
Preview
| Coordinates | 4517673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H7 N11 O2 |
|---|---|
| Calculated formula | C3 H7 N11 O2 |
| 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 | 14.2654 ± 0.0007 Å |
| b | 3.6291 ± 0.0002 Å |
| c | 17.9154 ± 0.0009 Å |
| α | 90° |
| β | 108.205 ± 0.002° |
| γ | 90° |
| Cell volume | 881.06 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252131 (current) | 2020-05-19 | cif/ Adding structures of 4517673 via cif-deposit CGI script. |
4517673.cif |
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