Information card for entry 4309293

Structure parameters

• Formula: C44 H76 N Pd S4
• Calculated formula: C44 H76 N Pd S4
• SMILES: CC(c1c2S[Pd]3(Sc2cc(c1)C(C)(C)C)Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)S3)(C)C.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 26.438 ± 0.002 Å
• b: 10.1521 ± 0.0008 Å
• c: 18.098 ± 0.002 Å
• α: 90°
• β: 102.79 ± 0.01°
• γ: 90°
• Cell volume: 4737 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No