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Information card for entry 4038071
Preview
Coordinates | 4038071.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H10 N8 O8 |
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Calculated formula | C4 H10 N8 O8 |
SMILES | C([C@H](NN(=O)=O)[C@@H](CNN(=O)=O)NN(=O)=O)NN(=O)=O |
Title of publication | Synthesis of Erythritol Tetranitrate (ETN) Derivatives: Functional Group Tuning of Explosive Sensitivity. |
Authors of publication | Lease, Nicholas; Kay, Lisa M.; Brown, Geoffrey W.; Chavez, David E.; Robbins, David; Byrd, Edward F. C.; Imler, Gregory H.; Parrish, Damon A.; Manner, Virginia W. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 7.742 ± 0.0019 Å |
b | 6.4525 ± 0.0013 Å |
c | 11.1204 ± 0.0018 Å |
α | 90° |
β | 92.759 ± 0.01° |
γ | 90° |
Cell volume | 554.9 ± 0.2 Å3 |
Cell temperature | 566 ± 2 K |
Ambient diffraction temperature | 566 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0397 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.1017 |
Weighted residual factors for all reflections included in the refinement | 0.1024 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4038071.html
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Users of the data should acknowledge the original authors of the
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