Information card for entry 1559666

Structure parameters

• Formula: C62 H75 B11 N3 P
• Calculated formula: C62 H75 B11 N3 P
• SMILES: P([C]1234[C]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)B1C=C([C@]23[C@]1(c1ccccc1)C=C([C@@H](c1ccccc1)[C@@H]3C=C(C=C2)N(CC)CC)c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)(c1ccccc1)c1ccccc1.P([C]1234[C]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)B1C=C([C@@]23[C@@]1(c1ccccc1)C=C([C@H](c1ccccc1)[C@H]3C=C(C=C2)N(CC)CC)c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)(c1ccccc1)c1ccccc1
• 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: 14.553 ± 0.003 Å
• b: 14.829 ± 0.003 Å
• c: 15.99 ± 0.003 Å
• α: 69.051 ± 0.004°
• β: 79.173 ± 0.004°
• γ: 70.065 ± 0.004°
• Cell volume: 3021 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1799
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No