Information card for entry 4513117

Structure parameters

• Formula: C8 H4 N14 O8
• Calculated formula: C8 H4 N14 O8
• SMILES: c1(N(=O)=O)n[nH]c2c(N(=O)=O)n[nH]c12.c1(N(=O)=O)n[nH]c(n1)c1[nH]nc(N(=O)=O)n1
• 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: 9.6986 ± 0.0002 Å
• b: 7.2247 ± 0.0001 Å
• c: 11.4627 ± 0.0008 Å
• α: 90°
• β: 111.793 ± 0.008°
• γ: 90°
• Cell volume: 745.78 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No