Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514428
Preview
Coordinates | 4514428.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C3 H4 N4 Na2 O7 |
---|---|
Calculated formula | C3 H4 N4 Na2 O7 |
SMILES | O=N(=O)c1c([O-])c(N(=O)=O)[n-]n1.[Na+].[Na+].O.O |
Title of publication | Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal‒Organic Frameworks as Promising Super-heat-resistant Explosives |
Authors of publication | Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M. |
Journal of publication | ACS Applied Energy Materials |
Year of publication | 2019 |
a | 17.383 ± 0.001 Å |
b | 6.7043 ± 0.0004 Å |
c | 17.0965 ± 0.001 Å |
α | 90° |
β | 120.034 ± 0.001° |
γ | 90° |
Cell volume | 1724.91 ± 0.18 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.034 |
Residual factor for significantly intense reflections | 0.0282 |
Weighted residual factors for significantly intense reflections | 0.0751 |
Weighted residual factors for all reflections included in the refinement | 0.0784 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514428.html
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.