Information card for entry 2231370

Structure parameters

• Chemical name: 2-(Pyridin-2-ylamino)pyridinium thiocyanate acetonitrile monosolvate
• Formula: C13 H13 N5 S
• Calculated formula: C13 H13 N5 S
• SMILES: [S-]C#N.N(c1ncccc1)c1[nH+]cccc1.N#CC
• Title of publication: 2-(Pyridin-2-ylamino)pyridinium thiocyanate acetonitrile monosolvate
• Authors of publication: Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1981 - o1982
• a: 7.545 ± 0.0003 Å
• b: 7.879 ± 0.0003 Å
• c: 11.99 ± 0.0004 Å
• α: 76.849 ± 0.001°
• β: 75.211 ± 0.001°
• γ: 81.371 ± 0.001°
• Cell volume: 667.88 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes