Information card for entry 4023741

Structure parameters

• Formula: C38 H44 S4
• Calculated formula: C38 H44 S4
• SMILES: C1#CSCCCSC#Cc2cc(c(cc2CCC)C#CSCCCSC#Cc2cc(c1cc2CCC)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: 13.1593 ± 0.0018 Å
• b: 9.17 ± 0.0013 Å
• c: 15.565 ± 0.002 Å
• α: 90°
• β: 114.261 ± 0.003°
• γ: 90°
• Cell volume: 1712.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No