Information card for entry 2243562

Structure parameters

• Chemical name: 4-Aminopyridinium thiocyanate‒4-aminopyridine (1/1)
• Formula: C11 H13 N5 S
• Calculated formula: C11 H13 N5 S
• SMILES: [S-]C#N.Nc1cc[nH+]cc1.n1ccc(N)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-aminopyridinium thiocyanate‒4-aminopyridine (1/1)
• Authors of publication: Renugadevi, M.; Sinthiya, A.; Poomani, Kumaradhas; Suresh, Suganya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1535 - 1538
• a: 7.9047 ± 0.0019 Å
• b: 12.138 ± 0.002 Å
• c: 13.959 ± 0.003 Å
• α: 90°
• β: 94.67 ± 0.008°
• γ: 90°
• Cell volume: 1334.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes