Information card for entry 7223860

Structure parameters

• Formula: C6 H6 F4 N4 O8
• Calculated formula: C6 H6 F4 N4 O8
• SMILES: C(C(F)(C(COC(=O)NN(=O)=O)(F)F)F)OC(=O)NN(=O)=O
• Title of publication: Synthesis of Nitrate Ester and Nitramine Derivatives of Polyfluoro Alkyl Compounds for High Energy Materials
• Authors of publication: Dharavath, Srinivas; Ghule, Vikas
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.4164 ± 0.0017 Å
• b: 13.6481 ± 0.0009 Å
• c: 4.9679 ± 0.0008 Å
• α: 90°
• β: 130.54 ± 0.03°
• γ: 90°
• Cell volume: 588.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0663
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 2
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No