Information card for entry 2311211

Structure parameters

• Chemical name: 2,2'-[(1,3,4-Thiadiazole-2,5-diyl)bis(sulfanediyl)]diacetonitrile
• Formula: C6 H4 N4 S3
• Calculated formula: C6 H4 N4 S3
• SMILES: s1c(SCC#N)nnc1SCC#N
• Title of publication: 2,2'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(sulfanedi-yl)]diaceto-nitrile.
• Authors of publication: Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; El-Saghier, Ahmed M M; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 12
• Pages of publication: o1855
• a: 8.5305 ± 0.0007 Å
• b: 14.2102 ± 0.0011 Å
• c: 7.8803 ± 0.0006 Å
• α: 90°
• β: 104.381 ± 0.0011°
• γ: 90°
• Cell volume: 925.32 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No