Information card for entry 1559671

Structure parameters

• Formula: C51 H55 B11 N O2 P
• Calculated formula: C51 H55 B11 N O2 P
• SMILES: N(c1ccc(/C(=C\c2ccccc2)[B]2(OC[P+]([C]3456[BH]789[BH]%10%113[BH]3%124[BH]4%135[BH]5%14%12[BH]%12%113[BH]38%10[BH]8%107[BH]45([BH]%14%1238)[C]269%13%10)(c2ccccc2)c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 12.189 ± 0.006 Å
• b: 21.845 ± 0.011 Å
• c: 22.102 ± 0.011 Å
• α: 90°
• β: 102.623 ± 0.009°
• γ: 90°
• Cell volume: 5743 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1552
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No