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Information card for entry 4037668
Preview
| Coordinates | 4037668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H9 N5 O3 S |
|---|---|
| Calculated formula | C4 H9 N5 O3 S |
| SMILES | Nc1n(=O)ncnn1=O.O=S(C)C |
| Title of publication | Intermolecular Weak Hydrogen Bonding (Het-H-N/O): an Effective Strategy for the Synthesis of Monosubstituted 1,2,4,5-Tetrazine-Based Energetic Materials with Excellent Sensitivity. |
| Authors of publication | Liu, Yingle; Zhao, Gang; Yu, Qiong; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 5.4786 ± 0.0002 Å |
| b | 8.2604 ± 0.0003 Å |
| c | 19.415 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 878.63 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245175 (current) | 2019-12-14 | cif/ Adding structures of 4037668 via cif-deposit CGI script. |
4037668.cif |
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