Information card for entry 7214844

Structure parameters

• Common name: 4-aminopyridinium 5-nitrosalicylate
• Chemical name: 4-aminopyridinium 5-nitrosalicylate
• Formula: C12 H11 N3 O5
• Calculated formula: C12 H11 N3 O5
• SMILES: c1(c(ccc(c1)N(=O)=O)O)C(=O)[O-].c1cc(cc[nH+]1)N
• 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: 3.7777 ± 0.0001 Å
• b: 12.5991 ± 0.0005 Å
• c: 25.0825 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1193.82 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No