Information card for entry 4121969

Structure parameters

• Common name: cmpd3
• Formula: C44 H64 O8 S4 Si4
• Calculated formula: C44 H64 O8 S4 Si4
• SMILES: c12c(C=C(S2(=O)=O)[Si](C)(C)C(C)(C)C)c2c(S(=O)(=O)C(=C2)[Si](C)(C)C(C)(C)C)c2c1c1c3c(c4c(c21)S(=O)(=O)C(=C4)[Si](C)(C)C(C)(C)C)C=C(S3(=O)=O)[Si](C)(C)C(C)(C)C
• Title of publication: Dearomatization-induced transannular cyclization: synthesis of electron-accepting thiophene-s,s-dioxide-fused biphenylene.
• Authors of publication: Fukazawa, Aiko; Oshima, Hiroya; Shimizu, Soji; Kobayashi, Nagao; Yamaguchi, Shigehiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8738 - 8745
• a: 13.746 ± 0.005 Å
• b: 12.472 ± 0.004 Å
• c: 14.807 ± 0.005 Å
• α: 90°
• β: 93.306 ± 0.005°
• γ: 90°
• Cell volume: 2534.3 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No