Information card for entry 7034480

Structure parameters

• Formula: C19 H24 Fe2 O9 P2 S2
• Calculated formula: C19 H24 Fe2 O9 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CP(=O)(C[S]23)c1ccccc1)([P](OCC)(OCC)OCC)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Ligand effects on the electrochemical behavior of [Fe2(CO)5(L){μ-(SCH2)2(Ph)P[double bond, length as m-dash]O}] (L = PPh3, P(OEt)3) hydrogenase model complexes.
• Authors of publication: Almazahreh, Laith R.; Imhof, Wolfgang; Talarmin, Jean; Schollhammer, Philippe; Görls, Helmar; El-Khateeb, Mohammad; Weigand, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7177 - 7189
• a: 7.6319 ± 0.0005 Å
• b: 11.2407 ± 0.0007 Å
• c: 16.2017 ± 0.0011 Å
• α: 86.524 ± 0.004°
• β: 83.504 ± 0.003°
• γ: 70.792 ± 0.003°
• Cell volume: 1303.7 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No