Information card for entry 4087862

Structure parameters

• Formula: C60 H54 Au3 N3 O40 P4 W12
• Calculated formula: C60 H54 Au3 N3 O40 P4 W12
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Au][N]#CC.O=[W]123O[W]456(=O)O[W]78(=O)O[W]9%10(O[W]%11%12(O[W]%13%14(=O)(O[W]%15(O[W](O[W]%16(O[W](O2)(=O)(O[W](O5)(O8)(=O)O%16)O%13)(=O)(O%15)[O]=P(O6)(O%12)O%14)(=O)(O7)O9)(=O)O%11)O3)(=O)O[W](=O)(O1)(O4)O%10)=O.c1(ccccc1)[P](c1ccccc1)([Au][N]#CC)c1ccccc1.c1(ccccc1)[P](c1ccccc1)([Au][N]#CC)c1ccccc1
• Title of publication: Polyoxometalate-Gold(I)/H+ Complexes: Air-Stable, Efficient, Polyvalent, and Bifunctional Catalysts
• Authors of publication: Hueber, Damien; Hoffmann, Marie; de Frémont, Pierre; Pale, Patrick; Blanc, Aurélien
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5065
• a: 19.364 ± 0.005 Å
• b: 19.364 ± 0.005 Å
• c: 19.277 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 6260 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No