Information card for entry 7050191

Structure parameters

• Formula: C7 H7 N3 O5
• Calculated formula: C7 H7 N3 O5
• SMILES: ONc1c(c(N(=O)=O)cc(N(=O)=O)c1)C
• 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: 15.098 ± 0.0004 Å
• b: 3.9219 ± 0.0001 Å
• c: 16.4446 ± 0.0005 Å
• α: 90°
• β: 116.586 ± 0.002°
• γ: 90°
• Cell volume: 870.77 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No