Information card for entry 4129329

Structure parameters

• Common name: DADP - TITNB
• Chemical name: diacetone diperoxide - 1,3,5-triiodo-2,4,6-trinitrobenzene
• Formula: C12 H12 I3 N3 O10
• Calculated formula: C12 H12 I3 N3 O10
• 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: 25.909 ± 0.002 Å
• b: 10.0061 ± 0.0007 Å
• c: 8.2501 ± 0.0008 Å
• α: 90°
• β: 97.684 ± 0.007°
• γ: 90°
• Cell volume: 2119.6 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No