Information card for entry 2216313

Structure parameters

• Common name: 4-picraminobenzoic acid
• Chemical name: 4-(2,4,6-Trinitroanilino)benzoic acid
• Formula: C13 H8 N4 O8
• Calculated formula: C13 H8 N4 O8
• SMILES: O=N(=O)c1c(Nc2ccc(cc2)C(=O)O)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 4-(2,4,6-Trinitroanilino)benzoic acid
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4803 - o4803
• a: 20.317 ± 0.002 Å
• b: 5.0919 ± 0.0005 Å
• c: 13.9364 ± 0.0015 Å
• α: 90°
• β: 102.903 ± 0.002°
• γ: 90°
• Cell volume: 1405.3 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes