Information card for entry 4062909

Structure parameters

• Formula: C20 H14 Fe3 O8 S3
• Calculated formula: C20 H14 Fe3 O8 S3
• SMILES: [Fe]1234([S]([Fe]56([Fe]7([S]5COC[S]67)(C#[O])(C#[O])C#[O])(C#[O])C#[O])c5ccccc5)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Novel Single and Double Diiron Oxadithiolates as Models for the Active Site of [Fe]-Only Hydrogenases
• Authors of publication: Song, Li-Cheng; Yang, Zhi-Yong; Bian, Hong-Zhu; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 13
• Pages of publication: 3082 - 3084
• a: 11.021 ± 0.007 Å
• b: 13.173 ± 0.008 Å
• c: 16.851 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2446 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No