Information card for entry 4065949

Structure parameters

• Formula: C41 H39 Fe2 O3 P3 Ru S4
• Calculated formula: C41 H39 Fe2 O3 P3 Ru S4
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=P(S1)(OC)[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101)([S]=P(S2)(OC)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C#[O]
• 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: 12.7476 ± 0.0002 Å
• b: 21.9329 ± 0.0004 Å
• c: 14.8253 ± 0.0003 Å
• α: 90°
• β: 95.3 ± 0.001°
• γ: 90°
• Cell volume: 4127.31 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No