Information card for entry 7036186

Structure parameters

• Chemical name: 7e
• Formula: C24 H26 F12 N6 P2 Pd
• Calculated formula: C24 H26 F12 N6 P2 Pd
• SMILES: [Pd]12([n]3ccccc3CN3C=CN(CC=C)C=23)[n]2c(cccc2)CN2C=1N(CC=C)C=C2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Solid-state structure, solution-state behaviour and catalytic activity of electronically divergent C,N-chelating palladium-N-heterocyclic carbene complexes.
• Authors of publication: Chapman, Michael R.; Lake, Benjamin R. M.; Pask, Christopher M.; Nguyen, Bao N.; Willans, Charlotte E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15938 - 15948
• a: 8.1012 ± 0.0003 Å
• b: 10.9063 ± 0.0004 Å
• c: 16.9064 ± 0.0007 Å
• α: 96.373 ± 0.003°
• β: 98.659 ± 0.003°
• γ: 97.265 ± 0.003°
• Cell volume: 1451.93 ± 0.1 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No