Information card for entry 4104892

Structure parameters

• Formula: C19 H23 B F4 N4
• Calculated formula: C19 H23 B F4 N4
• Title of publication: Exocyclic Delocalization at the Expense of Aromaticity in 3,5-bis(π-Donor) Substituted Pyrazolium Ions and Corresponding Cyclic Bent Allenes
• Authors of publication: Israel Fernández; C. Adam Dyker; Alan DeHope; Bruno Donnadieu; Gernot Frenking; Guy Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11875 - 11881
• a: 9.6443 ± 0.0004 Å
• b: 16.8924 ± 0.0008 Å
• c: 12.6854 ± 0.0006 Å
• α: 90°
• β: 107.826 ± 0.002°
• γ: 90°
• Cell volume: 1967.43 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No