Information card for entry 4502162

Structure parameters

• Common name: TNT : thieno[3,2-b]thiophene
• Chemical name: 2,4,6-trinitrotoluene : thieno[3,2-b]thiophene
• Formula: C13 H9 N3 O6 S2
• Calculated formula: C13 H9 N3 O6 S2
• SMILES: s1c2ccsc2cc1.O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Cocrystal Engineering of a Prototype Energetic Material: Supramolecular Chemistry of 2,4,6-Trinitrotoluene
• Authors of publication: Landenberger, Kira B.; Matzger, Adam J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5341
• a: 6.81044 ± 0.00018 Å
• b: 9.264 ± 0.0003 Å
• c: 12.7021 ± 0.0004 Å
• α: 95.909 ± 0.002°
• β: 91.239 ± 0.002°
• γ: 113.853 ± 0.002°
• Cell volume: 727.29 ± 0.04 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No