Information card for entry 4084640

Structure parameters

• Formula: C16 H14 Fe N2 O4 S
• Calculated formula: C16 H14 Fe N2 O4 S
• SMILES: [Fe]12(Sc3nc(ccc3)C)([OH]Cc3[n]1c(ccc3)CC2=O)(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: 7.8345 ± 0.0016 Å
• b: 8.6264 ± 0.0017 Å
• c: 12.827 ± 0.003 Å
• α: 89.43 ± 0.03°
• β: 78.61 ± 0.03°
• γ: 78.07 ± 0.03°
• Cell volume: 831 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No