Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7054529
Preview
| Coordinates | 7054529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H8 N12 O8 |
|---|---|
| Calculated formula | C9 H8 N12 O8 |
| SMILES | c1([n-]nnn1)N(=O)=O.c1(c(c(cc(c1)N(=O)=O)N(=O)=O)/C=N/NC(=[NH2+])N)N(=O)=O |
| Title of publication | Synthesis and characterization of a new family of energetic salts based on a guanidinium cation containing a picryl moiety |
| Authors of publication | Wu, Bo; Wang, Zhixin; Yang, Hongwei; Lin, Qiuhan; Ju, Xuehai; Lu, Chunxu; Cheng, Guangbin |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 893 |
| a | 8.0665 ± 0.0008 Å |
| b | 8.3119 ± 0.0008 Å |
| c | 13.9189 ± 0.0014 Å |
| α | 90.693 ± 0.003° |
| β | 104.018 ± 0.003° |
| γ | 118.084 ± 0.003° |
| Cell volume | 790.11 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054529.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7054529.cif |
| 131095 | 2015-02-04 | cif/ Updating files of 7054529, 7054530 Original log message: Adding full bibliography for 7054529--7054530.cif. |
7054529.cif |
| 126244 | 2014-11-05 | cif/ Adding structures of 7054529, 7054530 via cif-deposit CGI script. |
7054529.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.