Information card for entry 7031259

Structure parameters

• Formula: C22 H16 Fe N2 O5 S
• Calculated formula: C22 H16 Fe N2 O5 S
• SMILES: [Fe]12(Sc3[n]1cccc3)([n]1c(CC2=O)cccc1COC(=O)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: 8.986 ± 0.0018 Å
• b: 18.68 ± 0.004 Å
• c: 12.028 ± 0.002 Å
• α: 90°
• β: 90.99 ± 0.03°
• γ: 90°
• Cell volume: 2018.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No