Information card for entry 4303758

Structure parameters

• Formula: C12 H8 Fe I2 N2 O2
• Calculated formula: C12 H8 Fe I2 N2 O2
• SMILES: I[Fe]1(I)([n]2ccccc2c2[n]1cccc2)(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: 7.141 ± 0.004 Å
• b: 8.833 ± 0.005 Å
• c: 11.71 ± 0.007 Å
• α: 92.686 ± 0.009°
• β: 91.89 ± 0.009°
• γ: 93.559 ± 0.009°
• Cell volume: 735.9 ± 0.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No