Information card for entry 7042863

Structure parameters

• Formula: C36 H58 F12 Fe2 N4 P2 Pd S6
• Calculated formula: C36 H58 F12 Fe2 N4 P2 Pd S6
• SMILES: [Pd]12([S]3[Fe]45678([S]1CC[S]6CC3)[c]1([c]4([c]8([c]5([c]71C)C)C)C)C)[S]1[Fe]34567([S]2CC[S]4CC1)[c]1([c]3([c]7([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C.C(#N)C.CC#N
• Title of publication: Synthesis and Characterization of a Family of Thioether-Dithiolate-Bridged Heteronuclear Iron Complexes
• Authors of publication: Qu, Jingping; Zhang, Yahui; Yang, Dawei; Li, Ying; Wang, Baomin; Zhao, Xiangyu
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.3865 ± 0.0016 Å
• b: 52.654 ± 0.007 Å
• c: 10.1696 ± 0.0012 Å
• α: 90°
• β: 123.991 ± 0.002°
• γ: 90°
• Cell volume: 5055.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No