Information card for entry 4116133

Structure parameters

• Chemical name: 3''',4'''-Bis(n-hexyl)-2,2':5',2'':5'',2''':5''',2'''':5'''',2''''': 5''''',2''''''-heptathiophene 1''',1'''-dioxide
• Formula: C40 H40 O2 S7
• Calculated formula: C40 H40 O2 S7
• 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: 10.614 ± 0.002 Å
• b: 13.133 ± 0.002 Å
• c: 15.427 ± 0.002 Å
• α: 96.67 ± 0.02°
• β: 109.2 ± 0.02°
• γ: 107.43 ± 0.02°
• Cell volume: 1881.8 ± 0.7 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections: 0.2293
• Weighted residual factors for significantly intense reflections: 0.2125
• Goodness-of-fit parameter for all reflections: 1.118
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No