Information card for entry 2208350

Structure parameters

• Chemical name: Pentacarbonyl-1κ^2^C'2κ^3^C-(μ-ethyl 3-mercaptopropionato- 1κS:2κS)(μ-4-methylbenzoyl-1κO:2κC)(triphenylphosphine- 1κP)diiron(Fe—Fe)
• Formula: C36 H31 Fe2 O8 P S
• Calculated formula: C36 H31 Fe2 O8 P S
• SMILES: [Fe]12([Fe](C(c3ccc(C)cc3)=[O]1)(C#[O])(C#[O])(C#[O])[S]2CCC(=O)OCC)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(μ-ethyl 3-mercaptopropionato-1κ<i>S</i>:2κ<i>S</i>)(μ-4-methylbenzoyl-1κ<i>O</i>:2κ<i>C</i>)(triphenylphosphine-1κ<i>P</i>)diiron(<i>Fe</i>—<i>Fe</i>)
• Authors of publication: Jin-Ting Liu; Yu-Chang Du; Yan-Jun Mao; Lei Zhang; Yun-Long Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m642 - m644
• a: 10.4846 ± 0.0008 Å
• b: 11.2367 ± 0.0009 Å
• c: 16.7452 ± 0.0013 Å
• α: 80.339 ± 0.001°
• β: 79.669 ± 0.001°
• γ: 65.918 ± 0.001°
• Cell volume: 1762 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No