Information card for entry 4502166

Structure parameters

• Common name: TNT : 1,2-phenylenediamine
• Chemical name: 2,4,6-trinitrotoluene : 1,2-phenylenediamine
• Formula: C13 H13 N5 O6
• Calculated formula: C13 H13 N5 O6
• SMILES: O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.Nc1c(N)cccc1
• 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: 19.0408 ± 0.0013 Å
• b: 6.66738 ± 0.00012 Å
• c: 11.1188 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.56 ± 0.1 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No