Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4303062
Preview
Coordinates | 4303062.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,3-diazido-2-(azidomethyl)propan-2-aminium 2,4,6-trinitrophenolate |
---|---|
Formula | C10 H11 N13 O7 |
Calculated formula | C10 H11 N13 O7 |
SMILES | C([NH3+])(CN=N#N)(CN=N#N)CN=N#N.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
Title of publication | 1,3-Diazido-2-(azidomethyl)-2-propylammonium Salts |
Authors of publication | Young-Hyuk Joo; Jean'ne M. Shreeve |
Journal of publication | Inorganic Chemistry |
Year of publication | 2009 |
Journal volume | 48 |
Pages of publication | 8431 - 8438 |
a | 7.4766 ± 0.0008 Å |
b | 10.7765 ± 0.0011 Å |
c | 12.0355 ± 0.0012 Å |
α | 113.067 ± 0.001° |
β | 96.256 ± 0.001° |
γ | 101.73 ± 0.002° |
Cell volume | 854.19 ± 0.15 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0384 |
Residual factor for significantly intense reflections | 0.0328 |
Weighted residual factors for significantly intense reflections | 0.0865 |
Weighted residual factors for all reflections included in the refinement | 0.09 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/4303062.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.