Information card for entry 4305473

Structure parameters

• Formula: C42 H40 Cl4 Fe4 O2 P4 Pd2 S8
• Calculated formula: C42 H40 Cl4 Fe4 O2 P4 Pd2 S8
• SMILES: [Pd]123[S]=P(S1)(OP4(=[S][Pd]5(S4)[S]=P(S2)(OP(S5)(=[S]3)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.C(Cl)Cl.C(Cl)Cl
• Title of publication: Unprecedented Formation of Novel Phosphonodithioate Ligands from Diferrocenyldithiadiphosphetane Disulfide
• Authors of publication: Eva M. Barranco; Olga Crespo; M. Concepción Gimeno; Peter G. Jones; Antonio Laguna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6913 - 6918
• a: 13.134 ± 0.002 Å
• b: 14.75 ± 0.002 Å
• c: 16.594 ± 0.003 Å
• α: 90.524 ± 0.01°
• β: 112.805 ± 0.01°
• γ: 114.811 ± 0.01°
• Cell volume: 2632.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No