Information card for entry 7052214

Structure parameters

• Common name: Compound X
• Formula: C11 H11 Fe2 N O7 S2
• Calculated formula: C11 H11 Fe2 N O7 S2
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])C#[O])CCOC
• Title of publication: Electrochemical and theoretical investigations of the reduction of [Fe2(CO)5L{µ-SCH2XCH2S}] complexes related to [FeFe] hydrogenase
• Authors of publication: Capon, Jean-François; Ezzaher, Salah; Gloaguen, Frédéric; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean; Davin, Thomas J.; McGrady, John E.; Muir, Kenneth W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 2052
• a: 7.4291 ± 0.0004 Å
• b: 9.8933 ± 0.0006 Å
• c: 11.8779 ± 0.0007 Å
• α: 73.116 ± 0.003°
• β: 78.757 ± 0.003°
• γ: 86.088 ± 0.004°
• Cell volume: 819.28 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No