Information card for entry 2242102

Structure parameters

• Common name: BIDN
• Chemical name: 3,3'-Biisoxazole-5,5'-bis(methylene) dinitrate
• Formula: C8 H6 N4 O8
• Calculated formula: C8 H6 N4 O8
• SMILES: o1nc(cc1CON(=O)=O)c1noc(c1)CON(=O)=O
• Title of publication: Crystal structure of 3,3'-biisoxazole-5,5'-bis(methylene) dinitrate (BIDN)
• Authors of publication: Sausa, Rosario C.; Pesce-Rodriguez, Rose A.; Wingard, Leah A.; Guzmán, Pablo E.; Sabatini, Jesse J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 644 - 646
• a: 6.1917 ± 0.0005 Å
• b: 5.5299 ± 0.0005 Å
• c: 17.4769 ± 0.0012 Å
• α: 90°
• β: 99.233 ± 0.007°
• γ: 90°
• Cell volume: 590.65 ± 0.08 ų
• Cell temperature: 296.85 ± 0.1 K
• Ambient diffraction temperature: 296.85 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No