Information card for entry 4068555

Structure parameters

• Formula: C11 H10 B F4 N3
• Calculated formula: C11 H10 B F4 N3
• SMILES: n1(c[n+](cc1)C)c1c(cccc1)C#N.[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Characterization of Nitrile-Functionalized N-Heterocyclic Carbenes and Their Complexes of Silver(I) and Rhodium(I)
• Authors of publication: O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 853
• a: 12.8385 ± 0.0005 Å
• b: 10.2371 ± 0.0006 Å
• c: 9.7995 ± 0.0006 Å
• α: 90°
• β: 111.308 ± 0.003°
• γ: 90°
• Cell volume: 1199.9 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1369
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No