Information card for entry 7036735

Structure parameters

• Formula: C10 H8 Fe2 O6 Se2
• Calculated formula: C10 H8 Fe2 O6 Se2
• SMILES: C1C(C)C[Se]2[Fe]3(C#[O])(C#[O])([Fe]2(C#[O])([Se]13)(C#[O])C#[O])C#[O]
• Title of publication: Steric effect of the dithiolato linker on the reduction mechanism of [Fe2(CO)6{μ-(XCH2)2CRR'}] hydrogenase models (X = S, Se).
• Authors of publication: Trautwein, Ralf; Almazahreh, Laith R.; Görls, Helmar; Weigand, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 43
• Pages of publication: 18780 - 18794
• a: 8.8367 ± 0.0002 Å
• b: 9.9431 ± 0.0002 Å
• c: 17.1843 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1509.88 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No