Information card for entry 4502169

Structure parameters

• Common name: TNT : 4-aminobenzoic acid
• Chemical name: 2,4,6-trinitrotoluene : 4-aminobenzoic acid
• Formula: C21 H19 N5 O10
• Calculated formula: C21 H19 N5 O10
• SMILES: O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1ccc(N)cc1.OC(=O)c1ccc(N)cc1
• 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: 10.5492 ± 0.0004 Å
• b: 14.442 ± 0.0005 Å
• c: 14.7554 ± 0.0006 Å
• α: 90°
• β: 101.061 ± 0.002°
• γ: 90°
• Cell volume: 2206.25 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1493
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No