Information card for entry 7226379

Structure parameters

• Formula: C30 H38 Fe I2 N2 O3
• Calculated formula: C30 H38 Fe I2 N2 O3
• SMILES: I[Fe](I)(C#[O])(C#[O])(C#[O])=C1N(c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C
• 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: 18.49 ± 0.004 Å
• b: 10.356 ± 0.002 Å
• c: 33.072 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6333 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No