Information card for entry 4502156

Structure parameters

• Common name: TNT : 1-bromonaphthalene
• Chemical name: 2,4,6-trinitrotoluene : 1-bromonaphthalene
• Formula: C17 H12 Br N3 O6
• Calculated formula: C17 H12 Br N3 O6
• SMILES: Brc1c2ccccc2ccc1.O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1
• 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: 7.2538 ± 0.0003 Å
• b: 7.7969 ± 0.0003 Å
• c: 14.8572 ± 0.0005 Å
• α: 91.504 ± 0.003°
• β: 92.976 ± 0.002°
• γ: 98.164 ± 0.003°
• Cell volume: 830.16 ± 0.05 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No