Information card for entry 4339636

Structure parameters

• Formula: C35 H35 Fe2 N O5 P2 S2
• Calculated formula: C35 H35 Fe2 N O5 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])CCOC
• 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: 34.495 ± 0.005 Å
• b: 11.8409 ± 0.0009 Å
• c: 20.873 ± 0.003 Å
• α: 90°
• β: 123.853 ± 0.019°
• γ: 90°
• Cell volume: 7080 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No