Information card for entry 4087863

Structure parameters

• Formula: C60 H54 Au3 Mo12 N3 O40 P4
• Calculated formula: C60 H54 Au3 Mo12 N3 O40 P4
• SMILES: c1(ccccc1)[P]([Au][N]#CC)(c1ccccc1)c1ccccc1.O=[Mo]1234O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12(O1)(O[Mo]1%13(O4)(=O)O[Mo]4%14%15(O[Mo]%16([O]25P25[O]9%11[Mo]9(O8)(O%12)(=O)O[Mo](O1)([O]%13%142)(O%15)(=O)O[Mo]12(O[Mo]8(O%16)(=O)(O4)O[Mo](O7)(O%10)([O]=518)(=O)O2)(=O)O9)(=O)(O3)O6)=O)=O)=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: 19.2972 ± 0.0009 Å
• b: 19.2972 ± 0.0009 Å
• c: 19.2127 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6195.9 ± 0.4 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: 0.0554
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No