Information card for entry 4065950

Structure parameters

• Formula: C31 H34 Cl2 Fe2 O P2 Ru S4
• Calculated formula: C31 H34 Cl2 Fe2 O P2 Ru S4
• SMILES: [Ru]1234567([S]=P(S1)(OP(S2)(=S)[c]12[Fe]89%10%11%12%13%14([cH]1[cH]8[cH]9[cH]2%10)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[c]12[Fe]89%10%11%12%13%14([cH]1[cH]8[cH]9[cH]2%10)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)[c]1(C)[cH]3[cH]4[c]5([cH]6[cH]71)C(C)C.C(Cl)Cl
• Title of publication: Ruthenium Complexes with Dithiophosphonates [Ar(RO)PS2]−and [Fc(RO)PS2]−(Ar =p-CH3OC6H4, Fc = Fe(η5-C5H4)(η5-C5H5))
• Authors of publication: Wang, Xi-Ying; Li, Yan; Ma, Qing; Zhang, Qian-Feng
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2752
• a: 8.322 ± 0.0001 Å
• b: 22.9333 ± 0.0003 Å
• c: 35.9063 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6852.75 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No