Information card for entry 4023743

Structure parameters

• Formula: C42 H52 S4
• Calculated formula: C42 H52 S4
• SMILES: S1CCCCCSC#Cc2c(cc(C#CSCCCCCSC#Cc3c(cc(C#C1)c(c3)CCC)CCC)c(c2)CCC)CCC
• Title of publication: Macrocyclic Cyclophanes with Two and Three α,ω-Dichalcogena-1,4-diethynylaryl Units: Syntheses and Structural Properties
• Authors of publication: Daniel B. Werz; Felix R. Fischer; Stefan C. Kornmayer; Frank Rominger; Rolf Gleiter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8021 - 8029
• a: 5.9995 ± 0.0001 Å
• b: 20.0529 ± 0.0003 Å
• c: 16.1288 ± 0.0002 Å
• α: 90°
• β: 95.919 ± 0.001°
• γ: 90°
• Cell volume: 1930.07 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No