Information card for entry 4505729

Structure parameters

• Formula: C7 H5 N3 O6
• Calculated formula: C7 H5 N3 O6
• SMILES: O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Polymorphism in 2-4-6 Trinitrotoluene
• Authors of publication: Vrcelj, Ranko M.; Sherwood, John N.; Kennedy, Alan R.; Gallagher, Hugh G.; Gelbrich, Thomas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1027
• a: 14.9113 ± 0.0001 Å
• b: 6.034 ± 0.0001 Å
• c: 20.8815 ± 0.0003 Å
• α: 90°
• β: 110.365 ± 0.001°
• γ: 90°
• Cell volume: 1761.37 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No