Information card for entry 1559669

Structure parameters

• Formula: C54 H65 B11 N O2 P
• Calculated formula: C54 H65 B11 N O2 P
• SMILES: [P+]1([C]2345[C]678([BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)[B](c2ccccc2)(c2ccccc2)C=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1.CCOCC.CCOCC
• Title of publication: Tri-insertion with dearomatization of terminal arylalkynes using a carborane based frustrated Lewis pair template.
• Authors of publication: Zhang, Jian; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1745 - 1749
• a: 13.061 ± 0.002 Å
• b: 13.363 ± 0.003 Å
• c: 17.006 ± 0.003 Å
• α: 91.902 ± 0.003°
• β: 112.387 ± 0.003°
• γ: 107.918 ± 0.003°
• Cell volume: 2572.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No