Information card for entry 7109749

Structure parameters

• Formula: C16 H14 B F4 N
• Calculated formula: C16 H14 B F4 N
• SMILES: [n+]12c(c(ccc1cccc2)C)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: A convenient synthesis of quinolizinium salts through Rh(III) or Ru(II)-catalyzed C-H bond activation of 2-alkenylpyridines
• Authors of publication: Ching-Zong Luo; Parthasarathy Gandeepan; Chien-Hong Cheng
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8528
• a: 9.2845 ± 0.0006 Å
• b: 8.1916 ± 0.0005 Å
• c: 19.3256 ± 0.0012 Å
• α: 90°
• β: 102.541 ± 0.003°
• γ: 90°
• Cell volume: 1434.74 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No