Information card for entry 4303759

Structure parameters

• Formula: C8 H5 Fe I2 N O3
• Calculated formula: C8 H5 Fe I2 N O3
• SMILES: I[Fe](I)([n]1ccccc1)(C#[O])(C#[O])C#[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: 7.744 ± 0.004 Å
• b: 25.183 ± 0.012 Å
• c: 12.725 ± 0.006 Å
• α: 90°
• β: 91.628 ± 0.008°
• γ: 90°
• Cell volume: 2481 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0853
• 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