Information card for entry 4502170

Structure parameters

• Common name: TNT : anthranilic acid
• Chemical name: 2,4,6-trinitrotoluene:anthranilic acid : anthranilic acid
• Formula: C14 H12 N4 O8
• Calculated formula: C14 H12 N4 O8
• SMILES: O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1c(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: 6.68253 ± 0.00012 Å
• b: 8.67582 ± 0.00016 Å
• c: 14.2195 ± 0.001 Å
• α: 86.507 ± 0.006°
• β: 80.859 ± 0.006°
• γ: 68.812 ± 0.005°
• Cell volume: 758.9 ± 0.06 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No