Information card for entry 2019009

Structure parameters

• Chemical name: Hexadecacarbonylbis{μ~3~-[(diphenylphosphanyl)methanediidyl]sulfanido}-μ~4~-disulfido(2-)-hexairon(4 <i>Fe</i>—<i>Fe</i>)
• Formula: C42 H20 Fe6 O16 P2 S4
• Calculated formula: C42 H20 Fe6 O16 P2 S4
• SMILES: C([Fe]12(C#[O])(C#[O])[C]34[P](c5ccccc5)(c5ccccc5)[Fe]5(C#[O])(C#[O])(C#[O])[S]([Fe]245(C#[O])(C#[O])[S]1=3)[S]1[Fe]234(C#[O])(C#[O])[C]5([P](c6ccccc6)(c6ccccc6)[Fe]14(C#[O])(C#[O])C#[O])=[S]2[Fe]35(C#[O])(C#[O])C#[O])#[O]
• Title of publication: A novel hexairon cluster with one disulfide and two Ph~2~PCS^3{-^} ligands
• Authors of publication: Shi, Yao-Cheng; Cheng, Huan-Ren; Cheng, Da-Cong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 581 - 583
• a: 10.5129 ± 0.0013 Å
• b: 10.5849 ± 0.0013 Å
• c: 12.7572 ± 0.0016 Å
• α: 83.6258 ± 0.0014°
• β: 87.7599 ± 0.0011°
• γ: 60.5657 ± 0.0014°
• Cell volume: 1228.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0382
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes