Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517674
Preview
| Coordinates | 4517674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H5 N9 O4 |
|---|---|
| Calculated formula | C3 H5 N9 O4 |
| 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 | 7.3142 ± 0.0014 Å |
| b | 6.1257 ± 0.0012 Å |
| c | 9.7254 ± 0.0018 Å |
| α | 90° |
| β | 108.356 ± 0.004° |
| γ | 90° |
| Cell volume | 413.57 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0987 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252132 (current) | 2020-05-19 | cif/ Adding structures of 4517674 via cif-deposit CGI script. |
4517674.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.