Information card for entry 4031349

Structure parameters

• Formula: C19 H17 B F4 N2
• Calculated formula: C19 H17 B F4 N2
• SMILES: C[N+]1=C\C(c2ccccc12)=C/c1c2ccccc2n(C)c1.[B](F)(F)(F)[F-]
• Title of publication: Structure and Reactivity of Indolylmethylium Ions: Scope and Limitations in Synthetic Applications.
• Authors of publication: Follet, Elsa; Berionni, Guillaume; Mayer, Peter; Mayr, Herbert
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8643 - 8656
• a: 14.1238 ± 0.0006 Å
• b: 7.9707 ± 0.0004 Å
• c: 15.8261 ± 0.0007 Å
• α: 90°
• β: 109.116 ± 0.0013°
• γ: 90°
• Cell volume: 1683.4 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No