Information card for entry 1554986

Structure parameters

• Formula: C25 H22 B11 Cl6 N
• Calculated formula: C25 H22 B11 Cl6 N
• SMILES: Cl[B]1234[B]567(Cl)[B]89%10(Cl)[BH]%11%12%13(Cl)[B]%141(Cl)([B]258%11Cl)[BH]123[CH]358[BH]461[BH]793[BH]%10%125[BH]%13%1428.[N+]12(c3ccccc3c3ccccc13)c1ccccc1c1ccccc21
• 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: 18.015 ± 0.0002 Å
• b: 14.8013 ± 0.0002 Å
• c: 23.3476 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6225.53 ± 0.12 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No