Information card for entry 4502160

Structure parameters

• Common name: TNT : perylene
• Chemical name: 2,4,6-trinitrotoluene : perylene
• Formula: C27 H17 N3 O6
• Calculated formula: C27 H17 N3 O6
• SMILES: O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.c12cccc3cccc(c13)c1cccc3cccc2c13
• 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: 7.19649 ± 0.00017 Å
• b: 7.98291 ± 0.00018 Å
• c: 36.206 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080 ± 0.19 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1782
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No