Information card for entry 4084642

Structure parameters

• Formula: C24 H20 Fe N2 O7 S
• Calculated formula: C24 H20 Fe N2 O7 S
• SMILES: [Fe]12(SC(=O)c3[n]1c(OC)ccc3)([n]1c(CC2=O)cccc1OCc1ccc(OC)cc1)(C#[O])C#[O]
• Title of publication: Several New [Fe]Hydrogenase Model Complexes with a Single Fe Center Ligated to an Acylmethyl(hydroxymethyl)pyridine or Acylmethyl(hydroxy)pyridine Ligand
• Authors of publication: Song, Li-Cheng; Hu, Fu-Qiang; Zhao, Gao-Yu; Zhang, Ji-Wei; Zhang, Wei-Wei
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6614
• a: 7.719 ± 0.008 Å
• b: 10.507 ± 0.013 Å
• c: 14.953 ± 0.017 Å
• α: 87.84 ± 0.03°
• β: 77.1 ± 0.03°
• γ: 88.83 ± 0.04°
• Cell volume: 1181 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No