Information card for entry 4502155

Structure parameters

• Common name: TNT : naphthalene
• Chemical name: 2,4,6-trinitrotoluene : naphthalene
• Formula: C17 H13 N3 O6
• Calculated formula: C17 H13 N3 O6
• 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: 8.6559 ± 0.0006 Å
• b: 9.8012 ± 0.0005 Å
• c: 10.0969 ± 0.0006 Å
• α: 92.333 ± 0.003°
• β: 111.371 ± 0.004°
• γ: 96.598 ± 0.004°
• Cell volume: 789.26 ± 0.09 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No