Information card for entry 1565602

Structure parameters

• Chemical name: 5,5''''-bis((triisopropylsilyl)ethynyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene
• Formula: C40 H52 O2 S2 Si2
• Calculated formula: C40 H52 O2 S2 Si2
• SMILES: S1/C(C(=O)c2c1cc(cc2C)C#C[Si](C(C)C)(C(C)C)C(C)C)=C1/Sc2c(C1=O)c(cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2)C
• Title of publication: Efficient access to materials-oriented aromatic alkynes via the mechanochemical Sonogashira coupling of solid aryl halides with large polycyclic conjugated systems
• Authors of publication: Gao, Yunpeng; Feng, Chi; Seo, Tamae; Kubota, Koji; Ito, Hajime
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 430 - 438
• a: 14.2639 ± 0.0006 Å
• b: 14.5005 ± 0.0004 Å
• c: 20.4969 ± 0.0007 Å
• α: 105.307 ± 0.003°
• β: 109.588 ± 0.004°
• γ: 90.479 ± 0.003°
• Cell volume: 3830.5 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No