Information card for entry 4065944

Structure parameters

• Formula: C86 H74 O4 P6 Ru2 S4
• Calculated formula: C86 H74 O4 P6 Ru2 S4
• SMILES: c1(ccc(cc1)OC)[P@@]12[S]3[Ru]4([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([S]=1)O[P@@]1(c5ccc(cc5)OC)[S]4[Ru]3(O2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=1
• 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: 10.5303 ± 0.0001 Å
• b: 14.3653 ± 0.0001 Å
• c: 14.4226 ± 0.0001 Å
• α: 65.843 ± 0.001°
• β: 85.502 ± 0.001°
• γ: 71.413 ± 0.001°
• Cell volume: 1883.41 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No