Information card for entry 1549480

Structure parameters

• Formula: C51.5 H35 Cl F6 N O3 Sb
• Calculated formula: C51.5 H35 Cl F6 N O3 Sb
• SMILES: [Sb](F)(F)(F)(F)([F-])F.ClCCl.O1C(=C(c2c3c(c(c4[n+](c(c(c5c4cccc5)c4ccccc4)c4ccccc4)c13)c1ccccc1)cc(c2)C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Annulation cascade of arylnitriles with alkynes to stable delocalized PAH carbocations via intramolecular rhodium migration
• Authors of publication: Yin, Jiangliang; Zhou, Fulin; Zhu, Lei; Yang, Mufan; Lan, Yu; You, Jingsong
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 9.14367 ± 0.00015 Å
• b: 44.3544 ± 0.0008 Å
• c: 12.23171 ± 0.00019 Å
• α: 90°
• β: 109.948 ± 0.0017°
• γ: 90°
• Cell volume: 4663.08 ± 0.14 ų
• Cell temperature: 296.7 ± 0.8 K
• Ambient diffraction temperature: 296.7 ± 0.8 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No