Information card for entry 2234738

Structure parameters

• Chemical name: 1,4-Bis[4-(<i>tert</i>-butylsulfanyl)phenyl]buta-1,3-diyne
• Formula: C24 H26 S2
• Calculated formula: C24 H26 S2
• SMILES: CC(Sc1ccc(cc1)C#CC#Cc1ccc(cc1)SC(C)(C)C)(C)C
• Title of publication: 1,4-Bis[4-(<i>tert</i>-butylsulfanyl)phenyl]buta-1,3-diyne
• Authors of publication: Seidel, Nadine; Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1543
• a: 13.6286 ± 0.0005 Å
• b: 6.4269 ± 0.0002 Å
• c: 14.129 ± 0.0005 Å
• α: 90°
• β: 116.937 ± 0.002°
• γ: 90°
• Cell volume: 1103.29 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes