Information card for entry 4303756

Structure parameters

• Formula: C28 H36 Fe I2 N2 O4
• Calculated formula: C28 H36 Fe I2 N2 O4
• SMILES: I[Fe](I)(C#[O])(C#[O])(C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C.O(CC)CC
• 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: 8.71 ± 0.006 Å
• b: 14.81 ± 0.009 Å
• c: 24.173 ± 0.015 Å
• α: 90°
• β: 90.166 ± 0.01°
• γ: 90°
• Cell volume: 3118 ± 3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No