Information card for entry 2240705

Structure parameters

• Chemical name: 4,6-Diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
• Formula: C6 H6 N4 S
• Calculated formula: C6 H6 N4 S
• SMILES: S=c1[nH]c(N)cc(N)c1C#N
• Title of publication: Crystal structure of 4,6-diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Singh, Kuldip; Hussein, Bahgat R. M.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o993 - o994
• a: 26.252 ± 0.008 Å
• b: 4.367 ± 0.0014 Å
• c: 12.523 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1435.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes