Information card for entry 7036182

Structure parameters

• Chemical name: 2
• Formula: C26 H29 F12 N7 O2 P2 Pd
• Calculated formula: C26 H29 F12 N7 O2 P2 Pd
• SMILES: [Pd]1(=C2N(CC=C)C=CN2c2n1ccc(OC)c2)([N]#CC)=C1N(c2nccc(OC)c2)C=CN1CC=C.[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: 17.4973 ± 0.0008 Å
• b: 9.579 ± 0.0005 Å
• c: 20.1652 ± 0.001 Å
• α: 90°
• β: 98.859 ± 0.004°
• γ: 90°
• Cell volume: 3339.5 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0775
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No