Information card for entry 2202455

Structure parameters

• Chemical name: 4,5-Dicyano-1,2-bis(2-dimethylaminoethylsulfanyl)benzene
• Formula: C16 H22 N4 S2
• Calculated formula: C16 H22 N4 S2
• SMILES: CN(C)CCSc1c(SCCN(C)C)cc(c(c1)C#N)C#N
• Title of publication: 4,5-Dicyano-1,2-bis(2-dimethylaminoethylsulfanyl)benzene
• Authors of publication: Çoruh, Ufuk; Ustabaş, Reşat; Yılmaz, İsmail; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1938 - o1940
• a: 9.5897 ± 0.0006 Å
• b: 27.024 ± 0.002 Å
• c: 14.3392 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3716 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No