Information card for entry 2019539

Structure parameters

• Chemical name: Octacarbonyl(1-methylimidazo[1,5-<i>a</i>]pyridin-3-yl-κ<i>C</i>^3^)di-μ~3~-sulfido-triiron(II)(2 <i>Fe</i>—<i>Fe</i>)
• Formula: C16 H8 Fe3 N2 O8 S2
• Calculated formula: C16 H8 Fe3 N2 O8 S2
• SMILES: C([Fe]123(C#[O])([Fe]45(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])([S]35)[S]24)=c1[nH]c(C)c2ccccn12)#[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: 8.9723 ± 0.0012 Å
• b: 11.1249 ± 0.0011 Å
• c: 12.0611 ± 0.0016 Å
• α: 108.477 ± 0.005°
• β: 107.608 ± 0.002°
• γ: 96.455 ± 0.008°
• Cell volume: 1059.1 ± 0.2 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: 0.0348
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes