Information card for entry 4022457

Structure parameters

• Formula: C31 H21 B F15 N O2
• Calculated formula: C31 H21 B F15 N O2
• SMILES: O[C@H]1[C@H]([NH2+]Cc2ccccc2)CCCC1.Fc1c(c(F)c(F)c(F)c1F)[B-](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O[C@@H]1[C@@H]([NH2+]Cc2ccccc2)CCCC1.Fc1c(c(F)c(F)c(F)c1F)[B-](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Ring-Opening Reactions of Nonactivated Aziridines Catalyzed by Tris(pentafluorophenyl)borane
• Authors of publication: Iain D. G. Watson; Andrei K. Yudin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5160 - 5167
• a: 12.289 ± 0.0006 Å
• b: 13.448 ± 0.0007 Å
• c: 19.389 ± 0.0011 Å
• α: 90°
• β: 107.481 ± 0.003°
• γ: 90°
• Cell volume: 3056.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No