Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540709
Preview
| Coordinates | 1540709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 N18 O4 |
|---|---|
| Calculated formula | C9 H10 N18 O4 |
| SMILES | O.o1nc(c2[n-]nnn2)c(Oc2nonc2c2nnn[nH]2)n1.n1c([nH+]c(nc1N)N)N |
| Title of publication | A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property |
| Authors of publication | Li, Xin; Liu, Xiangyu; Zhang, Sheng; Wu, Haipeng; Wang, Bozhou; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli |
| Journal of publication | Journal of Chemical & Engineering Data |
| Year of publication | 2016 |
| Journal volume | 61 |
| Journal issue | 1 |
| Pages of publication | 207 |
| a | 6.6911 ± 0.0015 Å |
| b | 10.822 ± 0.002 Å |
| c | 12.259 ± 0.003 Å |
| α | 85.174 ± 0.004° |
| β | 76.655 ± 0.004° |
| γ | 84.714 ± 0.004° |
| Cell volume | 858.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1612 |
| Residual factor for significantly intense reflections | 0.1096 |
| Weighted residual factors for significantly intense reflections | 0.2395 |
| Weighted residual factors for all reflections included in the refinement | 0.2635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175790 (current) | 2016-02-04 | cif/ Updating files of 1540709 Original log message: Adding full bibliography for 1540709.cif. |
1540709.cif |
| 171611 | 2015-12-19 | cif/ Adding structures of 1540709 via cif-deposit CGI script. |
1540709.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.