Information card for entry 4119310

Structure parameters

• Common name: thiophene-fused biphenylene
• Chemical name: tetrakis[(t-butyldimethylsilyl)thieno]biphenylene
• Formula: C44 H64 S4 Si4
• Calculated formula: C44 H64 S4 Si4
• SMILES: c12c3c(c4c(c2cc(s1)[Si](C(C)(C)C)(C)C)cc(s4)[Si](C(C)(C)C)(C)C)c1c2c(cc(s2)[Si](C(C)(C)C)(C)C)c2c(sc(c2)[Si](C(C)(C)C)(C)C)c31
• 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: 10.6334 ± 0.0014 Å
• b: 10.7115 ± 0.0018 Å
• c: 12.35 ± 0.002 Å
• α: 84.873 ± 0.014°
• β: 65.04 ± 0.01°
• γ: 64.838 ± 0.01°
• Cell volume: 1147.3 ± 0.3 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: 0.0609
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No