Information card for entry 4103585

Structure parameters

• Formula: C28 H19 Fe O4 P S
• Calculated formula: C28 H19 Fe O4 P S
• SMILES: [Fe]1(Sc2ccccc2)([P](c2c(C1=O)cccc2)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Iron Acyl Thiolato Carbonyls: Structural Models for the Active Site of the [Fe]-Hydrogenase (Hmd)
• Authors of publication: Aaron M. Royer; Marco Salomone-Stagni; Thomas B. Rauchfuss; Wolfram Meyer-Klaucke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16997 - 17003
• a: 14.405 ± 0.0006 Å
• b: 11.3697 ± 0.0005 Å
• c: 15.8982 ± 0.0006 Å
• α: 90°
• β: 110.767 ± 0.002°
• γ: 90°
• Cell volume: 2434.65 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No