Information card for entry 7031258

Structure parameters

• Formula: C17 H12 Fe I N O5
• Calculated formula: C17 H12 Fe I N O5
• SMILES: I[Fe]12([O]=C(OCc3[n]1c(CC2=O)ccc3)c1ccccc1)(C#[O])C#[O]
• Title of publication: Synthesis, structural characterization, and some properties of 2-acylmethyl-6-ester group-difunctionalized pyridine-containing iron complexes related to the active site of [Fe]-hydrogenase.
• Authors of publication: Song, Li-Cheng; Hu, Fu-Qiang; Wang, Miao-Miao; Xie, Zhao-Jun; Xu, Kai-Kai; Song, Hai-Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 8062 - 8071
• a: 12.505 ± 0.005 Å
• b: 8.365 ± 0.003 Å
• c: 17.836 ± 0.007 Å
• α: 90°
• β: 109.982 ± 0.006°
• γ: 90°
• Cell volume: 1753.4 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No