Information card for entry 4120300

Structure parameters

• Chemical name: (Z)-N',2-dichloro-N-methyl-2,2-dinitroacetimidamide
• Formula: C3 H4 Cl2 N4 O4
• Calculated formula: C3 H4 Cl2 N4 O4
• SMILES: Cl/N=C(\NC)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: 5.9328 ± 0.0012 Å
• b: 16.786 ± 0.003 Å
• c: 8.4872 ± 0.0017 Å
• α: 90°
• β: 100.468 ± 0.002°
• γ: 90°
• Cell volume: 831.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No