Information card for entry 4101835

Structure parameters

• Formula: C28 H24 Fe N O3 P S
• Calculated formula: C28 H24 Fe N O3 P S
• SMILES: [Fe]1(Sc2[n]1c(ccc2)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C(=O)C
• Title of publication: Synthesis and Reactivity of Iron Acyl Complexes Modeling the Active Site of [Fe]-Hydrogenase
• Authors of publication: Dafa Chen; Rosario Scopelliti; Xile Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 928 - 929
• a: 11.4641 ± 0.0005 Å
• b: 17.338 ± 0.0008 Å
• c: 13.0286 ± 0.0006 Å
• α: 90°
• β: 103.027 ± 0.005°
• γ: 90°
• Cell volume: 2523 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No