Information card for entry 4080841

Structure parameters

• Formula: C19 H16 Cl2 Fe I N O6
• Calculated formula: C19 H16 Cl2 Fe I N O6
• SMILES: [Fe]1(I)([n]2c(CC1=O)cccc2OCc1ccc(OC)cc1)(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: A Novel Acylmethylpyridinol Ligand Containing Dinuclear Iron Complex Closely Related to [Fe]-Hydrogenase
• Authors of publication: Song, Li-Cheng; Zhao, Gao-Yu; Xie, Zhao-Jun; Zhang, Ji-Wei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2509
• a: 7.113 ± 0.003 Å
• b: 12.396 ± 0.005 Å
• c: 13.575 ± 0.006 Å
• α: 105.51 ± 0.03°
• β: 101.09 ± 0.03°
• γ: 101.13 ± 0.03°
• Cell volume: 1093.3 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No