Information card for entry 1565603

Structure parameters

• Chemical name: 5,5''''-bis((triisopropylsilyl)ethynyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene
• Formula: C42 H52 S5 Si2
• Calculated formula: C42 H52 S5 Si2
• SMILES: s1c(c2sc(c3sc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)cc2)ccc1c1sc(c2sc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1
• 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: 39.5034 ± 0.0004 Å
• b: 9.2352 ± 0.0001 Å
• c: 23.1512 ± 0.0003 Å
• α: 90°
• β: 96.916 ± 0.001°
• γ: 90°
• Cell volume: 8384.61 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No