Information card for entry 2225567

Structure parameters

• Chemical name: 4,5-Bis(isopropylsulfanyl)benzene-1,2-dicarbonitrile
• Formula: C14 H16 N2 S2
• Calculated formula: C14 H16 N2 S2
• SMILES: S(c1c(SC(C)C)cc(c(c1)C#N)C#N)C(C)C
• Title of publication: 4,5-Bis(isopropylsulfanyl)benzene-1,2-dicarbonitrile
• Authors of publication: Wu, Xingcui; Jiang, Jianzhuang; Zhang, Xiaomei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o795
• a: 10.4929 ± 0.0007 Å
• b: 9.3613 ± 0.0006 Å
• c: 15.4491 ± 0.0011 Å
• α: 90°
• β: 96.467 ± 0.001°
• γ: 90°
• Cell volume: 1507.87 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes