Information card for entry 1515239

Structure parameters

• Common name: (benzothieno)(benzo)borole
• Chemical name: (benzothieno)(benzo)borole
• Formula: C23 H19 B S
• Calculated formula: C23 H19 B S
• SMILES: B1(c2c(c3c1c1c(s3)cccc1)cccc2)c1c(cc(cc1C)C)C
• Title of publication: Heteroarene-fused boroles: what governs the antiaromaticity and Lewis acidity of the borole skeleton?
• Authors of publication: Iida, Azusa; Sekioka, Anna; Yamaguchi, Shigehiro
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1461
• a: 32.132 ± 0.014 Å
• b: 7.89 ± 0.003 Å
• c: 14.955 ± 0.007 Å
• α: 90°
• β: 106.728 ± 0.007°
• γ: 90°
• Cell volume: 3631 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0883
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No