Information card for entry 4088886

Structure parameters

• Formula: C28 H23 Fe I N O4 P
• Calculated formula: C28 H23 Fe I N O4 P
• SMILES: I[Fe]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C(=O)Cc2cccc(OC)[n]12)(C#[O])C#[O]
• Title of publication: Reversible CO Dissociation of Tricarbonyl Iodide [Fe]-Hydrogenase Models Ligating Acylmethylpyridyl Ligands
• Authors of publication: Hu, Bowen; Chen, Xiangyang; Gong, Dawei; Cui, Wen; Yang, Xinzheng; Chen, Dafa
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2993
• a: 22.2032 ± 0.0007 Å
• b: 8.7859 ± 0.0002 Å
• c: 26.7209 ± 0.0007 Å
• α: 90°
• β: 94.001 ± 0.003°
• γ: 90°
• Cell volume: 5199.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No