Information card for entry 4500126

Structure parameters

• Chemical name: 4-oxo-3,4-dihydroquinazolium picrate
• Formula: C14 H9 N5 O8
• Calculated formula: C14 H9 N5 O8
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C1=[NH+]c2c(C(=O)N1)cccc2
• 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: 11.2042 ± 0.0003 Å
• b: 8.3035 ± 0.0002 Å
• c: 15.9837 ± 0.0004 Å
• α: 90°
• β: 90.1988 ± 0.001°
• γ: 90°
• Cell volume: 1487.02 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0748
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No