Information card for entry 7712385

Structure parameters

• Formula: C16 H12 N6 O14
• Calculated formula: C16 H12 N6 O14
• Title of publication: Design and Synthesis of Phenylene-Bridged Isoxazole and Tetrazole-1-ol Based Energetic Materials of Low Sensitivity†
• Authors of publication: Shreeve, Jean'ne M.; Lal, Sohan; Staples, Richard J.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.58035 ± 0.00014 Å
• b: 13.1249 ± 0.0003 Å
• c: 10.13126 ± 0.00018 Å
• α: 90°
• β: 95.9409 ± 0.0016°
• γ: 90°
• Cell volume: 1002.56 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No