Information card for entry 4341320

Structure parameters

• Formula: C34 H30 Fe Mo O5 P2 S2
• Calculated formula: C34 H30 Fe Mo O5 P2 S2
• SMILES: C(#[O])[Fe]1234(C(=O)[Mo]54(C#[O])(C#[O])(C#[O])[S]2CCC[S]35)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A New FeMo Complex as a Model of Heterobimetallic Assemblies in Natural Systems: Mössbauer and Density Functional Theory Investigations.
• Authors of publication: Bouchard, Solène; Clémancey, Martin; Blondin, Geneviève; Bruschi, Maurizio; Charreteur, Kévin; De Gioia, Luca; Le Roy, Christine; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11345 - 11347
• a: 33.0772 ± 0.0019 Å
• b: 11.2742 ± 0.0005 Å
• c: 19.3467 ± 0.0013 Å
• α: 90°
• β: 114.095 ± 0.007°
• γ: 90°
• Cell volume: 6586.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No