Information card for entry 4084111

Structure parameters

• Formula: C17 H21 B2 F8 N7 Pd
• Calculated formula: C17 H21 B2 F8 N7 Pd
• SMILES: [Pd]1(=C2N(N3C=1N(N=C3)CC)c1c(N2CC)cccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Coordination Chemistry of Bidentate Bis(NHC) Ligands with Two Different NHC Donors
• Authors of publication: Schick, Sabrina; Pape, Tania; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4035
• a: 15.4586 ± 0.0009 Å
• b: 8.4466 ± 0.0005 Å
• c: 18.5053 ± 0.0011 Å
• α: 90°
• β: 104.607 ± 0.003°
• γ: 90°
• Cell volume: 2338.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No