Information card for entry 4106127

Structure parameters

• Common name: cmpd2
• Chemical name: dithienoborole
• Formula: C29 H43 B S2 Si2
• Calculated formula: C29 H43 B S2 Si2
• SMILES: B1(c2c(c3c1cc(s3)[Si](C)(C)C)sc(c2)[Si](C)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Thiophene-Fused Ladder Boroles with High Antiaromaticity
• Authors of publication: Azusa Iida; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6952 - 6955
• a: 10.698 ± 0.004 Å
• b: 11.602 ± 0.004 Å
• c: 14.185 ± 0.005 Å
• α: 101.036 ± 0.003°
• β: 106.603 ± 0.003°
• γ: 105.435 ± 0.003°
• Cell volume: 1556.7 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0964
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No