Information card for entry 1564525

Structure parameters

• Formula: C15 H22 B10 O S
• Calculated formula: C15 H22 B10 O S
• SMILES: S([C]1234[C]567(c8ccccc8)[BH]891[BH]1%105[BH]5%116[BH]627[BH]275[BH]5%12%13[BH]81([BH]395[BH]462%12)[BH]%10%117%13)c1ccc(OC)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: 7.028 ± 0.0005 Å
• b: 18.2663 ± 0.0011 Å
• c: 15.1077 ± 0.0011 Å
• α: 90°
• β: 99.556 ± 0.002°
• γ: 90°
• Cell volume: 1912.5 ± 0.2 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: 0.0304
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No