Information card for entry 4064626

Structure parameters

• Formula: C26 H22 Bi Br S
• Calculated formula: C26 H22 Bi Br S
• SMILES: c1(ccc(cc1)C)[Bi](c1ccc(cc1)C)c1ccccc1Sc1ccccc1Br
• Title of publication: Insertion of Benzyne into a Bi‒S Bond: A New Synthetic Route toortho-Functionalized Bismuthanes and Its Application to the Synthesis of Dibenzothiophene
• Authors of publication: Chen, Jing; Murafuji, Toshihiro; Tsunashima, Ryo
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4532
• a: 15.3842 ± 0.0011 Å
• b: 8.3807 ± 0.0005 Å
• c: 35.352 ± 0.002 Å
• α: 90 ± 0.0011°
• β: 97.3326 ± 0.0011°
• γ: 90 ± 0.0011°
• Cell volume: 4520.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.686
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No