Information card for entry 4503094

Structure parameters

• Chemical name: 4,4,8,8-tetrafluoro-2,6-diiodopyrazabole
• Formula: C6 H4 B2 F4 I2 N4
• Calculated formula: C6 H4 B2 F4 I2 N4
• SMILES: Ic1cn2[B](F)(F)[n]3cc(cn3[B](F)(F)[n]2c1)I
• 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: 24.106 ± 0.009 Å
• b: 4.717 ± 0.002 Å
• c: 13.759 ± 0.005 Å
• α: 90°
• β: 119.86 ± 0.02°
• γ: 90°
• Cell volume: 1356.8 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No