Information card for entry 1574489

Structure parameters

• Formula: C16 H21 B10 N O3
• Calculated formula: C16 H21 B10 N O3
• SMILES: O=C(C[B]1234[CH]567[C]89%10(c%11ccccc%11)[BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116)c1ccc(N(=O)=O)cc1
• 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: 10.0973 ± 0.0004 Å
• b: 10.5194 ± 0.0003 Å
• c: 10.8504 ± 0.0005 Å
• α: 103.664 ± 0.003°
• β: 111.893 ± 0.004°
• γ: 96.953 ± 0.003°
• Cell volume: 1010.78 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No