Information card for entry 2311823

Structure parameters

• Chemical name: 3,6-Dibromo-2-(4-<i>tert</i>-butylphenyl)-5-(4-methylstyryl)thieno[3,2-<i>b</i>]thiophene
• Formula: C25 H22 Br2 S2
• Calculated formula: C25 H22 Br2 S2
• SMILES: c1(c(c2c(c(c(c3ccc(cc3)C(C)(C)C)s2)Br)s1)Br)/C=C/c1ccc(cc1)C
• Title of publication: Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.
• Authors of publication: Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 895 - 899
• a: 9.5401 ± 0.0012 Å
• b: 10.1575 ± 0.0017 Å
• c: 12.1711 ± 0.0016 Å
• α: 106.933 ± 0.013°
• β: 98.599 ± 0.011°
• γ: 92.192 ± 0.013°
• Cell volume: 1111.4 ± 0.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0282
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No