Information card for entry 7716854

Structure parameters

• Formula: C6 H2 F3 N5 O3
• Calculated formula: C6 H2 F3 N5 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: 15.776 ± 0.0015 Å
• b: 7.3324 ± 0.0006 Å
• c: 7.5674 ± 0.0008 Å
• α: 90°
• β: 95.769 ± 0.003°
• γ: 90°
• Cell volume: 870.93 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No