Information card for entry 7036930

Structure parameters

• Formula: C59 H54 B F24 N3 O2 Pd S
• Calculated formula: C59 H54 B F24 N3 O2 Pd S
• SMILES: [Pd]12([S](c3ccccc3)Cc3[n]1c(ccc3)Cn1[n]2c(cc1C)C)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.O(CC)CC.O(CC)CC
• Title of publication: Effect of chalcogens on CO insertion into the palladium-methyl bond of [(N^N^X)Pd(CH3)](+) (X = O, S, Se) and on CO/ethylene copolymerisation.
• Authors of publication: Kumar, Kamlesh; Darkwa, James
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20714 - 20727
• a: 41.545 ± 0.01 Å
• b: 12.996 ± 0.003 Å
• c: 24.09 ± 0.005 Å
• α: 90°
• β: 104.638 ± 0.005°
• γ: 90°
• Cell volume: 12584 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No