Information card for entry 4087419

Structure parameters

• Formula: C19 H22 Fe N2 O4
• Calculated formula: C19 H22 Fe N2 O4
• SMILES: [Fe]12([N]3=C(OCC3(C)C)c3c2c(ccc3)C2=[N]1C(CO2)(C)C)(C)(C#[O])C#[O]
• Title of publication: Preparation, Characterization, and Catalytic Reactions of NCN Pincer Iron Complexes Containing Stannyl, Silyl, Methyl, and Phenyl Ligands
• Authors of publication: Ito, Jun-ichi; Hosokawa, Satomi; Khalid, Hairuzana Binti; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1377
• a: 14.407 ± 0.011 Å
• b: 11.879 ± 0.009 Å
• c: 11.365 ± 0.008 Å
• α: 90°
• β: 106.653 ± 0.014°
• γ: 90°
• Cell volume: 1863 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No