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Information card for entry 4037668
Preview
Coordinates | 4037668.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H9 N5 O3 S |
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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 |
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The link is: https://www.crystallography.net/4037668.html
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