Information card for entry 7059625

Structure parameters

• Formula: C9 H15 B10 N
• Calculated formula: C9 H15 B10 N
• SMILES: [C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccc(cc1)C#N
• Title of publication: Light-promoted copper-catalyzed cage C-arylation of o-carboranes: facile synthesis of 1-aryl-o-carboranes and o-carborane-fused cyclics
• Authors of publication: Ni, Hangcheng; Lu, Zhenpin; Xie, Zuowei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 14944 - 14948
• a: 7.2341 ± 0.0003 Å
• b: 18.7113 ± 0.0008 Å
• c: 10.2532 ± 0.0005 Å
• α: 90°
• β: 93.5997 ± 0.0013°
• γ: 90°
• Cell volume: 1385.13 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No