Information card for entry 4072987

Structure parameters

• Formula: C15 H9 B F4 Fe3 O8 S3
• Calculated formula: C15 H9 B F4 Fe3 O8 S3
• SMILES: [Fe]1234([S]5C[S]6[Fe]7([Fe]6([S]7C5)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.[B](F)(F)(F)[F-]
• Title of publication: Diiron Thiadithiolates as Active Site Models for the Iron-Only Hydrogenases: Synthesis, Structures, and Catalytic H2Production
• Authors of publication: Song, Li-Cheng; Yang, Zhi-Yong; Hua, Yu-Juan; Wang, Hu-Ting; Liu, Yang; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 2106
• a: 21.929 ± 0.006 Å
• b: 7.5006 ± 0.0018 Å
• c: 14.284 ± 0.004 Å
• α: 90°
• β: 96.078 ± 0.009°
• γ: 90°
• Cell volume: 2336.2 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No