Information card for entry 4081240

Structure parameters

• Formula: C14 H9 Fe2 O7 P S2
• Calculated formula: C14 H9 Fe2 O7 P S2
• SMILES: [Fe]12([Fe]3([S]1CP(=O)(C[S]23)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A Novel [FeFe] Hydrogenase Model with a (SCH2)2P═O Moiety
• Authors of publication: Almazahreh, Laith R.; Apfel, Ulf-Peter; Imhof, Wolfgang; Rudolph, Manfred; Görls, Helmar; Talarmin, Jean; Schollhammer, Philippe; El-khateeb, Mohammad; Weigand, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4523
• a: 7.3196 ± 0.0004 Å
• b: 9.2393 ± 0.0004 Å
• c: 13.5606 ± 0.0004 Å
• α: 101.279 ± 0.003°
• β: 90.192 ± 0.003°
• γ: 93.73 ± 0.002°
• Cell volume: 897.34 ± 0.07 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: 0.0632
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No