Information card for entry 2204332

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-4,4-bis(methylsulfanyl)-1,3-butadiene-1,1-dicarbonitrile
• Formula: C14 H11 Cl N2 S2
• Calculated formula: C14 H11 Cl N2 S2
• SMILES: Clc1ccc(cc1)C(=C(C#N)/C#N)/C=C(SC)/SC
• Title of publication: 2-(4-Chlorophenyl)-4,4-bis(methylsulfanyl)-1,3-butadiene-1,1-dicarbonitrile
• Authors of publication: Homrighausen, Craig L.; Krause Bauer, Jeanette A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1828 - o1829
• a: 9.1633 ± 0.0018 Å
• b: 11.836 ± 0.002 Å
• c: 13.911 ± 0.003 Å
• α: 90°
• β: 98.4 ± 0.03°
• γ: 90°
• Cell volume: 1492.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.078
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes