Information card for entry 4502165

Structure parameters

• Common name: TNT : 4,6-dimethyldibenzothiophene
• Chemical name: 2,4,6-trinitrotoluene : 4,6-dimethyldibenzothiophene
• Formula: C21 H17 N3 O6 S
• Calculated formula: C21 H17 N3 O6 S
• SMILES: s1c2c(cccc2c2cccc(c12)C)C.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: 7.22567 ± 0.00018 Å
• b: 9.3056 ± 0.0002 Å
• c: 15.1173 ± 0.0003 Å
• α: 104.542 ± 0.001°
• β: 96.879 ± 0.001°
• γ: 91.376 ± 0.001°
• Cell volume: 975.28 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No