Information card for entry 4503096

Structure parameters

• Chemical name: 4,4,8,8-tetrafluoro-2,6-bis(ethynyl)pyrazabole
• Formula: C10 H6 B2 F4 N4
• Calculated formula: C10 H6 B2 F4 N4
• SMILES: F[B]1(F)[n]2cc(C#C)cn2[B](F)(F)[n]2cc(C#C)cn12
• Title of publication: The Boat Conformation in Pyrazaboles. A Theoretical and Experimental Study†
• Authors of publication: Cavero, Emma; Giménez, Raquel; Uriel, Santiago; Beltrán, Eduardo; Serrano, José Luis; Alkorta, Ibon; Elguero, José
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 838
• a: 10.974 ± 0.003 Å
• b: 9.604 ± 0.004 Å
• c: 5.5258 ± 0.001 Å
• α: 90°
• β: 100.205 ± 0.018°
• γ: 90°
• Cell volume: 573.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No