Information card for entry 8000206

Structure parameters

• Formula: C46 H54 O2 S4
• Calculated formula: C46 H54 O2 S4
• Title of publication: Structure‒Photoluminescence Correlation for Two Crystalline Polymorphs of a Thiophene‒Phenylene Co-Oligomer with Bulky Terminal Substituents
• Authors of publication: Nicolini, Tommaso; Famulari, Antonino; Gatti, Teresa; Martí-Rujas, Javier; Villafiorita-Monteleone, Francesca; Canesi, Eleonora V.; Meinardi, Francesco; Botta, Chiara; Parisini, Emilio; Meille, Stefano Valdo; Bertarelli, Chiara
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2171
• a: 5.8691 ± 0.0006 Å
• b: 14.2212 ± 0.0015 Å
• c: 14.2606 ± 0.0014 Å
• α: 113.921 ± 0.007°
• β: 100.286 ± 0.007°
• γ: 93.039 ± 0.007°
• Cell volume: 1060.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0843
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No