Information card for entry 4023746

Structure parameters

• Formula: C42 H52 Se4
• Calculated formula: C42 H52 Se4
• SMILES: c12c(cc(c(c1)CCC)C#C[Se]CCCCC[Se]C#Cc1c(cc(c(c1)CCC)C#C[Se]CCCCC[Se]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: 5.9637 ± 0.0006 Å
• b: 19.835 ± 0.002 Å
• c: 16.5139 ± 0.0017 Å
• α: 90°
• β: 95.294 ± 0.002°
• γ: 90°
• Cell volume: 1945.1 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No