Information card for entry 4084641

Structure parameters

• Formula: C18 H14 Br Fe N O6
• Calculated formula: C18 H14 Br Fe N O6
• SMILES: [Fe]1(Br)([n]2c(CC1=O)cccc2OCc1ccc(OC)cc1)(C#[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: 22.226 ± 0.004 Å
• b: 7.2948 ± 0.0015 Å
• c: 22.905 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3713.7 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No