Information card for entry 4339635

Structure parameters

• Formula: C39 H35 Fe2 N O4 P2 S2
• Calculated formula: C39 H35 Fe2 N O4 P2 S2
• SMILES: C(#[O])[Fe]123([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]1CN(C[S]2[Fe]31(C#[O])(C#[O])C#[O])Cc1ccccc1
• Title of publication: Electron-transfer-catalyzed rearrangement of unsymmetrically substituted diiron dithiolate complexes related to the active site of the [FeFe]-hydrogenases.
• Authors of publication: Ezzaher, Salah; Capon, Jean-François; Gloaguen, Frédéric; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9863 - 9872
• a: 11.0438 ± 0.0006 Å
• b: 22.42 ± 0.0014 Å
• c: 14.8519 ± 0.0009 Å
• α: 90°
• β: 96.859 ± 0.006°
• γ: 90°
• Cell volume: 3651 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1096
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No