Information card for entry 7043517

Structure parameters

• Formula: C72 H90 Fe5 K2 O33 S4
• Calculated formula: C72 H90 Fe5 K2 O33 S4
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1[Fe]1([S]23)[S]2[Fe]3(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]13)#[O].c12ccccc1[O]1CC[O]3CC[O]4CC[O]5[K]6789134([O]1c3ccccc3[O]8CC[O]9CC[O]6CC[O]7CC1)[O]2CC5.c12ccccc1[O]1[K]3456789([O]%10c%11c(cccc%11)[O]9CC[O]3CC[O]4CC[O]5CC%10)[O]2CC[O]8CC[O]7CC[O]6CC1.CCOCC
• Title of publication: Synthesis and interconversions of reduced, alkali‒metal supported iron‒sulfur‒carbonyl complexes
• Authors of publication: Shupp, J. Patrick; Rose, Amber R.; Rose, Michael J.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.8881 ± 0.0013 Å
• b: 15.2863 ± 0.0013 Å
• c: 20.8167 ± 0.0018 Å
• α: 92.417 ± 0.003°
• β: 96.261 ± 0.003°
• γ: 115.604 ± 0.003°
• Cell volume: 4225.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No