Information card for entry 4038071

Structure parameters

• Formula: C4 H10 N8 O8
• 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 ų
• 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