Information card for entry 1559670

Structure parameters

• Formula: C56 H63 B11 N3 P
• Calculated formula: C56 H63 B11 N3 P
• SMILES: P([C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([BH]%12%1016)[C]47%118B1C=C([C@]23[C@]1(c1ccccc1)C=C([C@@H](c1ccccc1)[C@@H]3C=C(C=C2)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)(c1ccccc1)c1ccccc1.P([C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([BH]%12%1016)[C]47%118B1C=C([C@@]23[C@@]1(c1ccccc1)C=C([C@H](c1ccccc1)[C@H]3C=C(C=C2)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)(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: 15.0697 ± 0.0018 Å
• b: 14.0752 ± 0.0018 Å
• c: 29.446 ± 0.004 Å
• α: 90°
• β: 98.86 ± 0.003°
• γ: 90°
• Cell volume: 6171.2 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.2351
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No