Information card for entry 4116132

Structure parameters

• Chemical name: 3'',4''-Bis(n-hexyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene 1'',1''-dioxide
• Formula: C32 H36 O2 S5
• Calculated formula: C32 H36 O2 S5
• Title of publication: Molecular Packing and Photoluminescence Efficiency in Odd-Membered Oligothiophene S,S-Dioxides
• Authors of publication: Luciano Antolini; Emilio Tedesco; Giovanna Barbarella; Laura Favaretto; Giovanna Sotgiu; Massimo Zambianchi; Daniele Casarini; Giuseppe Gigli; Roberto Cingolani
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9006 - 9013
• a: 15.287 ± 0.002 Å
• b: 8.518 ± 0.003 Å
• c: 23.425 ± 0.003 Å
• α: 90 ± 0.02°
• β: 90.625 ± 0.01°
• γ: 90 ± 0.02°
• Cell volume: 3050.1 ± 1.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• 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: 0.1382
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections: 0.2346
• Weighted residual factors for significantly intense reflections: 0.2057
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No