Information card for entry 4064784

Structure parameters

• Formula: C38 H14 B2 F20 S2
• Calculated formula: C38 H14 B2 F20 S2
• SMILES: [S]1(C[B]([S](C[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
• Title of publication: The Thioether‒Methyleneborane (PhSCH2B(C6F5)2)2: Synthesis and Reactivity with Donors and Alkynes
• Authors of publication: Tanur, Cheryl A.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3652
• a: 8.1411 ± 0.0007 Å
• b: 18.597 ± 0.002 Å
• c: 23.881 ± 0.003 Å
• α: 90°
• β: 96.257 ± 0.004°
• γ: 90°
• Cell volume: 3594 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No