Information card for entry 1564520

Structure parameters

• Formula: C14 H20 B10 S
• Calculated formula: C14 H20 B10 S
• SMILES: S([C]1234[C]567(c8ccccc8)[BH]891[BH]1%105[BH]5%116[BH]627[BH]275[BH]536[BH]348[BH]425[BH]1%117[BH]9%1034)c1ccccc1
• 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: 7.4152 ± 0.0007 Å
• b: 28.237 ± 0.004 Å
• c: 8.6124 ± 0.0009 Å
• α: 90°
• β: 102.204 ± 0.004°
• γ: 90°
• Cell volume: 1762.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No