Information card for entry 4502158

Structure parameters

• Common name: TNT : 9-bromoanthracene
• Chemical name: 2,4,6-trinitrotoluene : 9-bromoanthracene
• Formula: C21 H14 Br N3 O6
• Calculated formula: C21 H14 Br N3 O6
• SMILES: Brc1c2ccccc2cc2ccccc12.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: 6.7461 ± 0.0002 Å
• b: 8.61691 ± 0.00019 Å
• c: 17.4999 ± 0.0004 Å
• α: 77.321 ± 0.002°
• β: 78.007 ± 0.002°
• γ: 76.819 ± 0.002°
• Cell volume: 952.91 ± 0.04 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: 0.043
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No