Information card for entry 1512604

Structure parameters

• Formula: C25 H26 F12 N6 O2 P2 Pd
• Calculated formula: C25 H26 F12 N6 O2 P2 Pd
• SMILES: [Pd]1([N]#CC)(=C2N(c3cc(OC)ccc3)C=CN2CN2C=1N(c1cccc(OC)c1)C=C2)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Methoxyaryl Substituted Palladium bis-NHC Complexes - Synthesis and Electronic Effects
• Authors of publication: Allolio, Christoph; Doering, Katrin; Munz, Dominik; Poethig, Alexander; Doert, Thomas; Lang, Heinrich; Strassner, Thomas
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 204 - 210
• a: 8.606 ± 0.0013 Å
• b: 18.876 ± 0.003 Å
• c: 20.468 ± 0.0015 Å
• α: 90°
• β: 106.675 ± 0.008°
• γ: 90°
• Cell volume: 3185.1 ± 0.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No