Information card for entry 4513118

Structure parameters

• Formula: C8 H8 N18 O8
• Calculated formula: C8 H8 N18 O8
• SMILES: c1(N(=O)=O)n[nH]c(n1)N.c1(N(=O)=O)nc(c2nc(N(=O)=O)n[nH]2)[nH]n1.c1(N(=O)=O)n[nH]c(n1)N
• 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: 7.5387 ± 0.0002 Å
• b: 7.8716 ± 0.0002 Å
• c: 7.9743 ± 0.0006 Å
• α: 75.469 ± 0.005°
• β: 76.759 ± 0.005°
• γ: 73.514 ± 0.005°
• Cell volume: 432.84 ± 0.04 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No