Information card for entry 4502167

Structure parameters

• Common name: TNT : 1,4-dimethoxybenzene
• Chemical name: 2,4,6-trinitrotoluene : 1,4-dimethoxybenzene
• Formula: C15 H15 N3 O8
• Calculated formula: C15 H15 N3 O8
• SMILES: O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.O(c1ccc(OC)cc1)C
• 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: 6.6019 ± 0.0008 Å
• b: 28.237 ± 0.003 Å
• c: 8.6743 ± 0.0008 Å
• α: 90°
• β: 91.197 ± 0.007°
• γ: 90°
• Cell volume: 1616.7 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• 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: 0.0922
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No