Information card for entry 1516365

Structure parameters

• Formula: C6 H5 N5 O6
• Calculated formula: C6 H5 N5 O6
• SMILES: O=N(=O)c1c(N)c(N(=O)=O)c(N)c(N(=O)=O)c1
• Title of publication: Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure.
• Authors of publication: Kohno, Yuji; Hiyoshi, Reiko I.; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Koseki, Atsushi; Takahashi, Osamu; Yamasaki, Katsuyoshi; Ueda, Kazuyoshi
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 11
• Pages of publication: 2551 - 2560
• a: 7.309 ± 0.003 Å
• b: 5.169 ± 0.004 Å
• c: 11.583 ± 0.002 Å
• α: 90°
• β: 95.22 ± 0.02°
• γ: 90°
• Cell volume: 435.8 ± 0.4 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No