Information card for entry 1545523

Structure parameters

• Chemical name: 3-[({[bis(2-Cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl)amino]propanenitrile
• Formula: C14 H16 N6 S4
• Calculated formula: C14 H16 N6 S4
• SMILES: S(SC(=S)N(CCC#N)CCC#N)C(=S)N(CCC#N)CCC#N
• Title of publication: Crystal structure of 3-[({[bis(2-cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl) amino]propanenitrile
• Authors of publication: Sonia, A. S.; Baskaran, R.; Selvanayagam, S.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• a: 15.4313 ± 0.0007 Å
• b: 5.6117 ± 0.0002 Å
• c: 22.8702 ± 0.0012 Å
• α: 90°
• β: 108.713 ± 0.002°
• γ: 90°
• Cell volume: 1875.77 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes