Information card for entry 4502161

Structure parameters

• Common name: TNT : TTF
• Chemical name: 2,4,6-trinitrotoluene : tetrathiafulvalene
• Formula: C13 H9 N3 O6 S4
• Calculated formula: C13 H9 N3 O6 S4
• 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: 8.39611 ± 0.00015 Å
• b: 9.4221 ± 0.00019 Å
• c: 11.4671 ± 0.0002 Å
• α: 86.417 ± 0.001°
• β: 69.553 ± 0.001°
• γ: 81.034 ± 0.001°
• Cell volume: 839.58 ± 0.03 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: 0.0294
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No