Information card for entry 7716853

Structure parameters

• Formula: C6 H9 F3 N8 O3
• Calculated formula: C6 H9 F3 N7.969 O3
• Title of publication: Synthesis of C-C bonded trifluoromethyl-based high-energy density materials <i>via</i> the ANRORC mechanism.
• Authors of publication: Kumar, Parasar; Mathpati, Ramling S.; Ghule, Vikas D.; Dharavath, Srinivas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 15324 - 15329
• a: 7.408 ± 0.003 Å
• b: 19.158 ± 0.006 Å
• c: 8.467 ± 0.003 Å
• α: 90°
• β: 111.839 ± 0.011°
• γ: 90°
• Cell volume: 1115.4 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0648
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No