Information card for entry 4120299

Structure parameters

• Formula: C3 H5 Cl N4 O4
• Calculated formula: C3 H5 Cl N4 O4
• SMILES: ClC(C(=N)NC)(N(=O)=O)N(=O)=O
• Title of publication: New Roles for 1,1-Diamino-2,2-dinitroethene (FOX-7): Halogenated FOX-7 and Azo-bis(diahaloFOX) as Energetic Materials and Oxidizers
• Authors of publication: Thao T. Vo; Jiaheng Zhang; Damon A. Parrish; Brendan Twamley; Jean'ne M. Shreeve
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11787 - 11790
• a: 8.0235 ± 0.0012 Å
• b: 9.831 ± 0.0015 Å
• c: 10.1811 ± 0.0015 Å
• α: 90°
• β: 111.447 ± 0.002°
• γ: 90°
• Cell volume: 747.47 ± 0.19 ų
• Cell temperature: 149.5 K
• Ambient diffraction temperature: 149.5 K
• Number of distinct elements: 5
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No