Information card for entry 1564522

Structure parameters

• Formula: C26 H27 B10 N S
• Calculated formula: C26 H27 B10 N S
• SMILES: S([C]1234[C]567(c8ccccc8)[BH]891[BH]1%105[BH]5%118[BH]829[BH]293[BH]346[BH]471[BH]123[BH]589[BH]%10%1141)c1ccc(n2c3ccccc3c3c2cccc3)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: 14.2524 ± 0.0016 Å
• b: 12.5432 ± 0.0012 Å
• c: 14.6594 ± 0.0017 Å
• α: 90°
• β: 95.765 ± 0.004°
• γ: 90°
• Cell volume: 2607.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0456
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0666
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No