Information card for entry 4309292

Structure parameters

• Formula: C47 H58 As Cu S4
• Calculated formula: C47 H58 As Cu S4
• Title of publication: Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z (z= 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): An Experimental, Density Functional, and Correlated ab Initio Study
• Authors of publication: Kallol Ray; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5345 - 5360
• a: 8.3444 ± 0.0004 Å
• b: 9.5921 ± 0.0004 Å
• c: 15.6799 ± 0.0009 Å
• α: 83.8 ± 0.01°
• β: 83.23 ± 0.01°
• γ: 66.76 ± 0.01°
• Cell volume: 1142.55 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.1112
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No