Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
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.