Information card for entry 2232287

Structure parameters

• Chemical name: Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>- [(diphenylphosphoryl)diphenylphosphane-1κ<i>P</i>]-μ-ethane-1,2-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe</i>—<i>Fe</i>)
• Formula: C31 H24 Fe2 O6 P2 S2
• Calculated formula: C31 H24 Fe2 O6 P2 S2
• SMILES: [Fe]12([Fe]3([P](P(=O)(c4ccccc4)c4ccccc4)(c4ccccc4)c4ccccc4)([S]1CC[S]23)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-[(diphenylphosphoryl)diphenylphosphane-1κ<i>P</i>]-μ-ethane-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe{—</i>Fe})
• Authors of publication: Liu, Xu-Feng; Yu, Xiao-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1552
• a: 13.865 ± 0.004 Å
• b: 15.398 ± 0.004 Å
• c: 14.459 ± 0.005 Å
• α: 90°
• β: 98.357 ± 0.004°
• γ: 90°
• Cell volume: 3054.1 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes