Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7250685
Preview
| Coordinates | 7250685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 F2 N4 O2 |
|---|---|
| Calculated formula | C8 H6 F2 N4 O2 |
| Title of publication | Noncovalent Synergistic-Directed Crystallization (NSDC): A Halogen Engineering Strategy for Multifunctional Energetic Crystals |
| Authors of publication | Li, Cong; Lu, Zu-Jia; Zhang, Chao; Xu, Meiqi; Zhao, Binshan; Yu, Qiyao; Zhang, Jianguo |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 6.84 ± 0.0003 Å |
| b | 18.3788 ± 0.0008 Å |
| c | 7.3602 ± 0.0004 Å |
| α | 90° |
| β | 99.49 ± 0.004° |
| γ | 90° |
| Cell volume | 912.6 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301271 (current) | 2025-07-17 | cif/ Adding structures of 7250684, 7250685 via cif-deposit CGI script. |
7250685.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.