Information card for entry 7228896

Structure parameters

• Formula: C4 Cl2 N4 O
• Calculated formula: C4 Cl2 N4 O
• SMILES: Clc1nc2nonc2nc1Cl
• Title of publication: 5,6-Di(2-fluoro-2,2-dinitroethoxy)furazano[3,4-b]pyrazine: a high performance melt-cast energetic material and its polycrystalline properties
• Authors of publication: Ma, Qing; Lu, Zhipeng; Liao, Longyu; Huang, Jinglun; Liu, Dabin; Li, Jinshan; Fan, Guijuan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 62
• Pages of publication: 38844
• a: 10.8387 ± 0.0017 Å
• b: 7.0582 ± 0.0011 Å
• c: 16.911 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1293.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No