Information card for entry 1556648

Structure parameters

• Formula: C44 H30 B F10 P
• Calculated formula: C44 H30 B F10 P
• SMILES: [P+]([C@@H]1C[B](CC2=CCc3c(C[C@@H]12)cccc3)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+]([C@H]1C[B](CC2=CCc3c(C[C@H]12)cccc3)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Borane-induced ring closure reaction of oligomethylene-linked bis-allenes
• Authors of publication: Tao, Xin; Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1542 - 1548
• a: 8.3209 ± 0.0003 Å
• b: 11.319 ± 0.0005 Å
• c: 19.7803 ± 0.0008 Å
• α: 99.399 ± 0.001°
• β: 98.04 ± 0.001°
• γ: 104.051 ± 0.001°
• Cell volume: 1751.34 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No