Information card for entry 7706193

Structure parameters

• Formula: C27 H26 Cl Fe I N6 O
• Calculated formula: C27 H26 Cl Fe I N6 O
• SMILES: [I-].[Fe]1(Cl)(O/C(=N/c2cc[n+](cc2)C)c2[n]1cccc2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• 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: 19.64797 ± 0.00016 Å
• b: 15.77189 ± 0.00015 Å
• c: 9.27194 ± 0.00008 Å
• α: 90°
• β: 97.2461 ± 0.0008°
• γ: 90°
• Cell volume: 2850.29 ± 0.04 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No