Information card for entry 4514437

Structure parameters

• Formula: C10 H19 B10 N O
• Calculated formula: C10 H19 B10 N O
• SMILES: c1(ccccc1)C(=O)N[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]153[BH]38%11[BH]8%11%10[BH]%1079[BH]726[BH]241[BH]8%107[BH]53%112
• Title of publication: Rhodium-Catalyzed Amidation of the Cage B(4)‒H Bond in o-Carboranes with Dioxazolones by Carboxylic Acid-Assisted B(4)‒H Bond Activation
• Authors of publication: Baek, Yonghyeon; Kim, Suhui; Son, Jeong-Yu; Lee, Kooyeon; Kim, Dongwook; Lee, Phil Ho
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10418
• a: 9.4145 ± 0.0006 Å
• b: 16.7722 ± 0.001 Å
• c: 20.1088 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3175.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No