Information card for entry 4061805

Structure parameters

• Formula: C22 H12 Fe4 N2 O12 S4
• Calculated formula: C22 H12 Fe4 N2 O12 S4
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3COC[S]1[Fe]23(C#[O])(C#[O])C#[N]c1ccc([N]#C[Fe]23(C#[O])(C#[O])[S]4COC[S]2[Fe]34(C#[O])(C#[O])C#[O])cc1
• Title of publication: Diiron Oxadithiolate Type Models for the Active Site of Iron-Only Hydrogenases and Biomimetic Hydrogen Evolution Catalyzed by Fe2(μ-SCH2OCH2S-μ)(CO)6
• Authors of publication: Song, Li-Cheng; Yang, Zhi-Yong; Bian, Hong-Zhu; Liu, Yang; Wang, Hu-Ting; Liu, Xu-Feng; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 25
• Pages of publication: 6126 - 6135
• a: 28.406 ± 0.013 Å
• b: 7.598 ± 0.003 Å
• c: 15.657 ± 0.007 Å
• α: 90°
• β: 113.949 ± 0.007°
• γ: 90°
• Cell volume: 3088 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No