Information card for entry 4500119

Structure parameters

• Chemical name: acetamidinium picrate
• Formula: C8 H9 N5 O7
• Calculated formula: C8 H9 N5 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[NH2+]=C(N)C
• 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: 13.5569 ± 0.0003 Å
• b: 20.4528 ± 0.0005 Å
• c: 9.4315 ± 0.0002 Å
• α: 90°
• β: 110.883 ± 0.0012°
• γ: 90°
• Cell volume: 2443.34 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No