Information card for entry 1551178

Structure parameters

• Formula: C78 H85 F9 N4 O6 P4 Pd S2
• Calculated formula: C78 H85 F9 N4 O6 P4 Pd S2
• SMILES: FC(F)(F)S(=O)(=O)[O-].C1(=[P]2[P](=C3N(C(=C(N3C(C)C)C)C)C(C)C)[Pd]2([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)N(C(C)C)C(C)=C(N1C(C)C)C.Fc1ccccc1.Fc1ccccc1.Fc1ccccc1.O=S(=O)(C(F)(F)F)[O-]
• Title of publication: Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC)
• Authors of publication: Weigand, Jan J.; Schwedtmann, Kai; Haberstroh, Jan; Roediger, Sven; Hennersdorf, Felix; Frontera, Antonio; Bauza, Antonio
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 15.0248 ± 0.00018 Å
• b: 19.8179 ± 0.0003 Å
• c: 25.712 ± 0.0004 Å
• α: 90°
• β: 91.309 ± 0.0012°
• γ: 90°
• Cell volume: 7654.01 ± 0.19 ų
• Cell temperature: 100.1 ± 0.7 K
• Ambient diffraction temperature: 100.1 ± 0.7 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No