Crystallography Open Database

Information card for entry 4087862

Preview

Coordinates	4087862.cif
Original paper (by DOI)	HTML
External links	PubChem

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4087862.cif
237059	2019-11-24	cif/ Adding structures of 4087862 via cif-deposit CGI script.	4087862.cif