Information card for entry 4326014

Structure parameters

• Formula: C11 H6 F6 N2
• Calculated formula: C11 H6 F6 N2
• SMILES: FC(F)(F)c1c([nH]c(c1)C(F)(F)F)c1ncccc1
• Title of publication: Assessment of the Electronic Structure of 2,2'-Pyridylpyrrolides as Ligands
• Authors of publication: Jaime A. Flores; José G. Andino; Nikolay P. Tsvetkov; Maren Pink; Robert J. Wolfe; Ashley R. Head; Dennis L. Lichtenberger; Joseph Massa; Kenneth G. Caulton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8121 - 8131
• a: 9.8227 ± 0.0009 Å
• b: 16.605 ± 0.0015 Å
• c: 15.1422 ± 0.0014 Å
• α: 90°
• β: 108.794 ± 0.002°
• γ: 90°
• Cell volume: 2338.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No