Information card for entry 1545962

Structure parameters

• Formula: C20 H11 Br S
• Calculated formula: C20 H11 Br S
• SMILES: s1c2ccc(cc2c2c3ccccc3c3ccccc3c12)Br
• Title of publication: Annulative π-Extension (APEX) of Heteroarenes with Dibenzosiloles and Dibenzogermoles by Palladium/o-Chloranil Catalysis.
• Authors of publication: Ozaki, Kyohei; Matsuoka, Wataru; Ito, Hideto; Itami, Kenichiro
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1930 - 1933
• a: 5.1414 ± 0.0005 Å
• b: 15.2261 ± 0.0018 Å
• c: 18.358 ± 0.002 Å
• α: 90°
• β: 97.59 ± 0.003°
• γ: 90°
• Cell volume: 1424.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No