Information card for entry 2108974

Structure parameters

• Chemical name: 1,1-Diamino-2,2-dinitroethylene
• Formula: C2 H4 N4 O4
• Calculated formula: C2 H4 N4 O4
• SMILES: O=N(=O)C(N(=O)=O)=C(N)N
• Title of publication: Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material
• Authors of publication: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 6.935 ± 0.0001 Å
• b: 6.619 ± 0.0001 Å
• c: 11.3172 ± 0.0002 Å
• α: 90°
• β: 90.5886 ± 0.0016°
• γ: 90°
• Cell volume: 519.463 ± 0.014 ų
• Cell temperature: 280 K
• Ambient diffraction temperature: 280 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: 0.0696
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0455
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.66418 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No