Information card for entry 2019538

Structure parameters

• Chemical name: Octacarbonyl(imidazolidinyl-κ<i>C</i>^2^)di-μ~3~-sulfido-triiron(II)(2 <i>Fe</i>—<i>Fe</i>)
• Formula: C11 H6 Fe3 N2 O8 S2
• Calculated formula: C11 H6 Fe3 N2 O8 S2
• SMILES: C([Fe]123(C#[O])(=C4NCCN4)[Fe]45(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])([S]35)[S]24)#[O]
• Title of publication: Two Fe~3~(μ~3~-S)~2~(CO)~8~ clusters with terminal N-heterocyclic carbenes
• Authors of publication: Yang, Wei; Fu, Qiang; Zhao, Jing; Cheng, Huan-Ren; Shi, Yao-Cheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 528 - 532
• a: 8.7679 ± 0.0003 Å
• b: 10.0811 ± 0.0003 Å
• c: 11.8549 ± 0.0015 Å
• α: 78.4565 ± 0.0014°
• β: 72.7596 ± 0.0013°
• γ: 67.3315 ± 0.0014°
• Cell volume: 919.07 ± 0.12 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: 0.0305
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes