Information card for entry 4033231

Structure parameters

• Formula: C27 H21 B S2
• Calculated formula: C27 H21 B S2
• Title of publication: Benzo[b]thiophene Fusion Enhances Local Borepin Aromaticity in Polycyclic Heteroaromatic Compounds.
• Authors of publication: Messersmith, Reid E.; Yadav, Sangeeta; Siegler, Maxime A.; Ottosson, Henrik; Tovar, John D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13440 - 13448
• a: 17.8938 ± 0.0004 Å
• b: 15.0422 ± 0.0004 Å
• c: 8.53393 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2297.01 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No