Information card for entry 4502168

Structure parameters

• Common name: TNT : 4-aminobenzoic acid
• Chemical name: 2,4,6-trinitrotoluene : 4-aminobenzoic 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)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: 6.90525 ± 0.00018 Å
• b: 14.1124 ± 0.0003 Å
• c: 15.7976 ± 0.0011 Å
• α: 90°
• β: 93.559 ± 0.007°
• γ: 90°
• Cell volume: 1536.5 ± 0.12 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No