Information card for entry 7050189

Structure parameters

• Formula: C7 H7 N3 O4
• Calculated formula: C7 H7 N3 O4
• Title of publication: The crystal structures of three primary products from the selective reduction of 2,4,6-trinitrotoluene
• Authors of publication: Graham, Duncan; Kennedy, Alan R.; McHugh, Callum J.; Smith, W. Ewen; David, William I. F.; Shankland, Kenneth; Shankland, Norman
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 161
• a: 6.7072 ± 0.0005 Å
• b: 16.0387 ± 0.0011 Å
• c: 8.1083 ± 0.0005 Å
• α: 90°
• β: 91.16 ± 0.004°
• γ: 90°
• Cell volume: 872.07 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No