Information card for entry 4303755

Structure parameters

• Formula: C24 H24 Fe I2 N2 O3
• Calculated formula: C24 H24 Fe I2 N2 O3
• SMILES: C(#[O])[Fe](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(I)(C#[O])(C#[O])I
• 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: 15.543 ± 0.003 Å
• b: 16.538 ± 0.003 Å
• c: 9.9733 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2563.6 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No