Information card for entry 2240735

Structure parameters

• Chemical name: 4,6-Diamino-2-(methylsulfanyl)pyridine-3-carbonitrile
• Formula: C7 H8 N4 S
• Calculated formula: C7 H8 N4 S
• SMILES: S(c1nc(N)cc(N)c1C#N)C
• Title of publication: Crystal structure of 4,6-diamino-2-(methylsulfanyl)pyridine-3-carbonitrile
• Authors of publication: Mohamed, Shaaban K.; Knight, Kyle S.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o197 - o198
• a: 5.0863 ± 0.0007 Å
• b: 12.698 ± 0.002 Å
• c: 13.069 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 844.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0317
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.062
• 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: Yes