Information card for entry 4023740

Structure parameters

• Formula: C54 H76 S4
• Calculated formula: C54 H76 S4
• SMILES: C1#Cc2cc(CCCCCC)c(cc2CCCCCC)C#CSCCCCCSC#Cc2cc(CCCCCC)c(cc2CCCCCC)C#CSCCCCCS1
• 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: 8.2206 ± 0.0003 Å
• b: 12.8156 ± 0.0004 Å
• c: 13.7297 ± 0.0005 Å
• α: 65.421 ± 0.001°
• β: 86.628 ± 0.002°
• γ: 75.32 ± 0.001°
• Cell volume: 1270.66 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No