Information card for entry 1554984

Structure parameters

• Formula: C20 H21 B11 Cl6 O
• Calculated formula: C20 H21 B11 Cl6 O
• SMILES: Cl[B]1234[B]567(Cl)[B]892(Cl)[BH]2%103[CH]3%11%12[BH]%1312[B]145(Cl)[BH]2%11%13[B]471(Cl)[B]169(Cl)[BH]8%103[BH]%12241.[o+]1(c2c(c3c1cccc3)cccc2)c1ccc(cc1)C
• Title of publication: Peraryl-X-onium ions of nitrogen and oxygen
• Authors of publication: Lu, Mengsi; Allemann, Oliver; Xu, Jun; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2640
• a: 19.0146 ± 0.0006 Å
• b: 13.8372 ± 0.0003 Å
• c: 21.2518 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5591.5 ± 0.3 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No