Information card for entry 4119309

Structure parameters

• Common name: thiophene-fused bisdehydro[12]annulene
• Chemical name: tetrakis[5-(t-butyldimethylsilyl)thieno]bisdehydro[12]annulene
• Formula: C44 H64 S4 Si4
• Calculated formula: C44 H64 S4 Si4
• SMILES: c12C#Cc3c(c4c(C#Cc5c(c1cc(s2)[Si](C(C)(C)C)(C)C)cc(s5)[Si](C(C)(C)C)(C)C)sc(c4)[Si](C(C)(C)C)(C)C)cc(s3)[Si](C(C)(C)C)(C)C
• Title of publication: Thiophene-Fused Bisdehydro[12]annulene That Undergoes Transannular Alkyne Cycloaddition by Either Light or Heat
• Authors of publication: Aiko Fukazawa; Hiroya Oshima; Yoshihito Shiota; Shouya Takahashi; Kazunari Yoshizawa; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1731 - 1734
• a: 11.497 ± 0.005 Å
• b: 13.961 ± 0.006 Å
• c: 16.959 ± 0.007 Å
• α: 106.591 ± 0.005°
• β: 98.874 ± 0.004°
• γ: 109.146 ± 0.005°
• Cell volume: 2370.3 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0981
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No