Information card for entry 4104852

Structure parameters

• Formula: C14 H12 B F10 N3
• Calculated formula: C14 H12 B F10 N3
• SMILES: [B](F)(F)(F)[F-].c1n2[C@H](C[C@@H](c2n[n+]1c1c(c(c(c(c1F)F)F)F)F)F)C(C)C
• Title of publication: Catalytic Asymmetric Intermolecular Stetter Reaction of Heterocyclic Aldehydes with Nitroalkenes: Backbone Fluorination Improves Selectivity
• Authors of publication: Daniel A. DiRocco; Kevin M. Oberg; Derek M. Dalton; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10872 - 10874
• a: 9.9082 ± 0.0003 Å
• b: 7.7653 ± 0.0003 Å
• c: 11.0984 ± 0.0004 Å
• α: 90°
• β: 106.157 ± 0.002°
• γ: 90°
• Cell volume: 820.19 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No