Information card for entry 4065461

Structure parameters

• Formula: C13 H17 B F4 I2 N6 Pd
• Calculated formula: C13 H17 B F4 I2 N6 Pd
• SMILES: I[Pd]1(I)=C2N(c3n(c[n+](c3N3C=1N(C=C3)C)C)C)C=CN2C.[B](F)(F)(F)[F-]
• Title of publication: A Y-Shaped Tris-N-Heterocyclic Carbene for the Synthesis of Simultaneously Chelate-Monodentate Dipalladium Complexes
• Authors of publication: Gonell, Sergio; Poyatos, Macarena; Mata, José A.; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5985
• a: 9.4486 ± 0.0002 Å
• b: 23.6206 ± 0.0006 Å
• c: 9.3608 ± 0.0002 Å
• α: 90°
• β: 90.187 ± 0.002°
• γ: 90°
• Cell volume: 2089.15 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No