Information card for entry 4120294

Structure parameters

• Common name: FOXCl2
• Formula: C2 H2 Cl2 N4 O4
• Calculated formula: C2 H2 Cl2 N4 O4
• SMILES: ClN=C(N)C(Cl)(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: 9.7378 ± 0.0012 Å
• b: 10.5173 ± 0.0013 Å
• c: 14.3679 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No