Information card for entry 1574490

Structure parameters

• Formula: C16 H21 B10 Br O
• Calculated formula: C16 H21 B10 Br O
• SMILES: BrC(C(=O)c1ccccc1)[B]1234[CH]567[C]89%10(c%11ccccc%11)[BH]%1115[BH]15%10[BH]%10%129[BH]978[BH]726[BH]264[BH]3%111[BH]5%126[BH]%10972
• Title of publication: Post-coordination of Ru(ii) controlled regioselective B(4)–H acylmethylation of o-carboranes with sulfoxonium ylides
• Authors of publication: Cao, Hou-Ji; Li, Jia-Xin; Yan, Jia-Hui; Liu, Miao-Xin; Zhao, Qianyi; Zhang, Jie; Zhang, Ju; Yan, Hong
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9406 - 9412
• a: 10.5191 ± 0.0002 Å
• b: 10.8321 ± 0.0003 Å
• c: 18.0396 ± 0.0004 Å
• α: 90°
• β: 98.262 ± 0.002°
• γ: 90°
• Cell volume: 2034.17 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No