Information card for entry 4023745

Structure parameters

• Formula: C46 H54 Se4
• Calculated formula: C46 H54.948 Se4
• 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: 17.2898 ± 0.0003 Å
• b: 17.2898 ± 0.0003 Å
• c: 14.4921 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4332.23 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No