Information card for entry 2311821

Structure parameters

• Chemical name: 3,6-Dibromo-5-(4-<i>tert</i>-butylstyryl)2-(naphthalen-1-yl)thieno[3,2-<i>b</i>]thiophene
• Formula: C28 H22 Br2 S2
• Calculated formula: C28 H22 Br2 S2
• SMILES: s1c(c(c2c1c(c(s2)c1cccc2ccccc12)Br)Br)/C=C/c1ccc(cc1)C(C)(C)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: 8.3316 ± 0.0003 Å
• b: 16.1749 ± 0.0006 Å
• c: 18.1333 ± 0.0006 Å
• α: 90°
• β: 96.677 ± 0.003°
• γ: 90°
• Cell volume: 2427.12 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No