Information card for entry 4306908

Structure parameters

• Formula: C45 H54 Au Cl2 S4
• Calculated formula: C45 H54 Au Cl2 S4
• Title of publication: Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands: [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study
• Authors of publication: Swarnalatha Kokatam; Kallol Ray; Joseph Pap; Eckhard Bill; William E. Geiger; Robert J. LeSuer; Philip H. Rieger; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1100 - 1111
• a: 11.705 ± 0.001 Å
• b: 11.705 ± 0.001 Å
• c: 64.778 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8875 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No