Information card for entry 1574488

Structure parameters

• Formula: C24 H38 B20 O5 Ru
• Calculated formula: C24 H38 B20 O5 Ru
• SMILES: [Ru]12345(OC(=O)[C]6789[C]%10%11%12(c%13ccccc%13)[BH]%13%146[BH]6%157[BH]7%168[BH]89%10[BH]9%10%16[BH]%16%157[BH]7%146[BH]6%11%13[BH]%1289[BH]%10%1676)(OC(=O)[C]6789[C]%10%11%12(c%13ccccc%13)[BH]%13%146[BH]6%157[BH]7%168[BH]89%10[BH]9%10%16[BH]%16%157[BH]7%146[BH]6%11%13[BH]%1289[BH]%10%1676)([OH2])[cH]6[cH]1[cH]2[cH]3[cH]4[cH]56
• 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: 20.4669 ± 0.0002 Å
• b: 12.00586 ± 0.00015 Å
• c: 28.6857 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7048.73 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No