Information card for entry 7226378

Structure parameters

• Formula: C30 H36 Fe I2 N2 O3
• Calculated formula: C30 H36 Fe I2 N2 O3
• SMILES: C([Fe](C#[O])(C#[O])(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(I)I)#[O]
• Title of publication: Synthesis, Structural Characterization, and Chemical Properties of Pentacoordinate Model Complexes for the Active Site of [Fe]-Hydrogenase
• Authors of publication: Jiang, Shuang; Zhang, Tianyong; Zhang, Xia; Zhang, Guanghui; Hai, Li; Li, Bin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 33.96 ± 0.007 Å
• b: 10.34 ± 0.002 Å
• c: 18.59 ± 0.004 Å
• α: 90°
• β: 98.22 ± 0.03°
• γ: 90°
• Cell volume: 6461 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No