Information card for entry 2233412

Structure parameters

• Chemical name: Decacarbonyl[μ~4~-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)] bis(triphenylphosphane)tetrairon(2 <i>Fe</i>—<i>Fe</i>)
• Formula: C52 H42 Fe4 N2 O10 P2 S4
• Calculated formula: C52 H42 Fe4 N2 O10 P2 S4
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)CCN1C[S]2[Fe]3(C#[O])(C#[O])([P](c4ccccc4)(c4ccccc4)c4ccccc4)[S](C1)[Fe]23(C#[O])(C#[O])C#[O]
• Title of publication: Decacarbonyl[μ~4~-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)]bis(triphenylphosphane)tetrairon(2 <i>Fe</i>—<i>Fe</i>)
• Authors of publication: Gao, Wei-Ming; Li, Jia-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m118
• a: 10.854 ± 0.002 Å
• b: 11.995 ± 0.002 Å
• c: 12.202 ± 0.003 Å
• α: 63.257 ± 0.003°
• β: 71.881 ± 0.003°
• γ: 74.736 ± 0.003°
• Cell volume: 1334 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes