Information card for entry 4502164

Structure parameters

• Common name: TNT : dibenzothiophene
• Chemical name: 2,4,6-trinitrotoluene : dibenzothiophene
• Formula: C19 H13 N3 O6 S
• Calculated formula: C19 H13 N3 O6 S
• SMILES: s1c2ccccc2c2ccccc12.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: 9.09248 ± 0.00016 Å
• b: 7.17969 ± 0.00018 Å
• c: 54.4492 ± 0.001 Å
• α: 90°
• β: 95.72 ± 0.001°
• γ: 90°
• Cell volume: 3536.81 ± 0.13 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No