Information card for entry 4513116

Structure parameters

• Formula: C10 H6 N16 O12
• Calculated formula: C10 H6 N16 O12
• SMILES: c1(c[nH]nc1N(=O)=O)N(=O)=O.c1(N(=O)=O)n[nH]c(n1)c1[nH]nc(N(=O)=O)n1.c1(c[nH]nc1N(=O)=O)N(=O)=O
• Title of publication: Design and Synthesis of a Series of Nitrogen-Rich Energetic Cocrystals of 5,5′-Dinitro-2H,2H′-3,3′-bi-1,2,4-triazole (DNBT)
• Authors of publication: Bennion, Jonathan C.; McBain, Andrew; Son, Steven F.; Matzger, Adam J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2545
• a: 9.8182 ± 0.0002 Å
• b: 6.8037 ± 0.0001 Å
• c: 14.4194 ± 0.001 Å
• α: 90°
• β: 91.927 ± 0.007°
• γ: 90°
• Cell volume: 962.67 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.0279
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No