Information card for entry 4129328

Structure parameters

• Common name: TITNB
• Chemical name: 1,3,5-triiodo-2,4,6-trinitrobenzene
• Formula: C6 I3 N3 O6
• Calculated formula: C6 I3 N3 O6
• SMILES: c1(I)c(N(=O)=O)c(c(c(c1N(=O)=O)I)N(=O)=O)I
• Title of publication: Energetic-Energetic Cocrystals of Diacetone Diperoxide (DADP): Dramatic and Divergent Sensitivity Modifications via Cocrystallization.
• Authors of publication: Landenberger, Kira B.; Bolton, Onas; Matzger, Adam J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 5074 - 5079
• a: 10.9062 ± 0.0008 Å
• b: 9.951 ± 0.0006 Å
• c: 12.8568 ± 0.0019 Å
• α: 90°
• β: 92.754 ± 0.01°
• γ: 90°
• Cell volume: 1393.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No