Information card for entry 4500118

Structure parameters

• Chemical name: picric acid
• Formula: C6 H3 N3 O7
• Calculated formula: C6 H3 N3 O7
• SMILES: c1(c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)O
• Title of publication: Hydrogen Bonding and Electron Donor−Acceptor (EDA) Interactions Controlling the Crystal Packing of Picric Acid and Its Adducts with Nitrogen Bases. Their Rationalization in Terms of the pKaEqualization and Electron-Pair Saturation Concepts
• Authors of publication: Bertolasi, Valerio; Gilli, Paola; Gilli, Gastone
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 2724
• a: 9.1295 ± 0.0002 Å
• b: 18.6869 ± 0.0005 Å
• c: 9.7902 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.23 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No