Information card for entry 7706192

Structure parameters

• Formula: C23 H29 Cl2 Fe N5 O4 S2
• Calculated formula: C23 H29 Cl2 Fe N5 O4 S2
• SMILES: [Fe]12(Cl)(Cl)[N](=C3C=CN(C=C3)C)C(=O)c3[n]1c(C(=O)[N]2=C1C=CN(C)C=C1)ccc3.S(=O)(C)C.S(=O)(C)C
• Title of publication: Modular O- <i>vs.</i> N-coordination of pyridylidene amide ligands to iron determines activity in alcohol oxidation catalysis.
• Authors of publication: Verhoeven, Dide G. A.; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17674 - 17682
• a: 20.8273 ± 0.0001 Å
• b: 13.9967 ± 0.0001 Å
• c: 19.108 ± 0.0001 Å
• α: 90°
• β: 95.427 ± 0.001°
• γ: 90°
• Cell volume: 5545.27 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No