Information card for entry 4303760

Structure parameters

• Formula: C25 H19 Fe I N O2 P S
• Calculated formula: C25 H19 Fe I N O2 P S
• SMILES: C([Fe]1(C#[O])(I)([n]2c(cccc2)S1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)#[O]
• Title of publication: Synthesis and Mössbauer Characterization of Octahedral Iron(II) Carbonyl Complexes FeI2(CO)3L and FeI2(CO)2L2: Developing Models of the [Fe]-H2ase Active Site
• Authors of publication: Bin Li; Tianbiao Liu; Codrina V. Popescu; Andrey Bilko; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11283 - 11289
• a: 9.9974 ± 0.0019 Å
• b: 12.934 ± 0.002 Å
• c: 18.465 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2387.6 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No