Information card for entry 4075041

Structure parameters

• Formula: C20 H14 Fe4 O12 S3
• Calculated formula: C20 H14 Fe4 O12 S3
• SMILES: [Fe]12([Fe]3([S]1CC(C[S]23)(C[S]1[Fe]2([Fe]1(C#[O])(C#[O])(C#[O])[CH2]=CC2)(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Two Novel Bridgehead-C-Substituted Diiron Propanedithiolate Complexes as Active Site Models for Fe-Only Hydrogenases
• Authors of publication: Song, Li-Cheng; Cheng, Jia; Yan, Jing; Wang, Hu-Ting; Liu, Xu-Feng; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1544
• a: 9.007 ± 0.003 Å
• b: 11.562 ± 0.004 Å
• c: 26.729 ± 0.009 Å
• α: 90°
• β: 97.35 ± 0.006°
• γ: 90°
• Cell volume: 2760.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No