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Information card for entry 7250684
Preview
| Coordinates | 7250684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H2 I N3 O2 |
|---|---|
| Calculated formula | C3 H2 I N3 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 | 8.9073 ± 0.0006 Å |
| b | 16.8666 ± 0.0011 Å |
| c | 20.2753 ± 0.0013 Å |
| α | 67.857 ± 0.006° |
| β | 87.035 ± 0.006° |
| γ | 77.872 ± 0.006° |
| Cell volume | 2757.2 ± 0.3 Å3 |
| Cell temperature | 117.95 ± 0.1 K |
| Ambient diffraction temperature | 117.95 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1125 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7250684.cif |
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Users of the data should acknowledge the original authors of the
structural data.