Information card for entry 1564524

Structure parameters

• Formula: C19 H24 B10 S
• Calculated formula: C19 H24 B10 S
• SMILES: S([C]1234[C]567(c8ccc(cc8)C)[BH]891[BH]1%105[BH]5%11%12[BH]%13%14%15[BH]28([BH]23%13[BH]346[BH]715[BH]%11%1423)[BH]9%10%12%15)c1cc2c(cccc2)cc1
• Title of publication: Electrooxidative o-Carborane Chalcogenations Without Directing Groups: Cage Activation by Copper Catalysis at Room Temperature
• Authors of publication: Yang, Long; Jei, Becky Bongsuiru; Scheremetjew, Alexej; Yuan, Binbin; Stückl, A Claudia; Ackermann, Lutz
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 23.8557 ± 0.0017 Å
• b: 12.6391 ± 0.0011 Å
• c: 6.8918 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No