Information card for entry 7214834

Structure parameters

• Common name: 4-aminopyridinium 3-nitrosalicylate
• Formula: C12 H11 N3 O5
• Calculated formula: C12 H11 N3 O5
• SMILES: O=C([O-])c1c(O)c(N(=O)=O)ccc1.[nH+]1ccc(N)cc1
• Title of publication: Crystalline adducts of some substituted salicylic acids with 4-aminopyridine, including hydrates and solvates: contact and separated ionic complexes with diverse supramolecular synthons
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7466
• a: 10.9737 ± 0.0005 Å
• b: 4.5752 ± 0.0002 Å
• c: 11.9808 ± 0.0005 Å
• α: 90°
• β: 96.809 ± 0.003°
• γ: 90°
• Cell volume: 597.28 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No