Information card for entry 4067314

Structure parameters

• Formula: C22 H27 B F4 N4 O Pd
• Calculated formula: C22 H27 B F4 N4 O Pd
• SMILES: [Pd]12([N]#CC)(=C3N(C=CN3C)c3ccccc3C#N)[CH]3=[CH]1CC[C@H](OC)[C@@H]2CC3.[B](F)(F)(F)[F-].[Pd]12([N]#CC)(=C3N(C=CN3C)c3ccccc3C#N)[CH]3=[CH]1CC[C@@H](OC)[C@H]2CC3.[B](F)(F)(F)[F-]
• Title of publication: Palladium(II) and Platinum(II) Complexes Featuring a Nitrile-Functionalized N-Heterocyclic Carbene Ligand
• Authors of publication: O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 570
• a: 8.0035 ± 0.0004 Å
• b: 9.9223 ± 0.0003 Å
• c: 16.6421 ± 0.0008 Å
• α: 95.775 ± 0.003°
• β: 103.256 ± 0.0018°
• γ: 107.764 ± 0.002°
• Cell volume: 1204.13 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No