Information card for entry 7040152

Structure parameters

• Formula: C22 H19 Fe N3 O4
• Calculated formula: C22 H19 Fe N3 O4
• SMILES: [Fe](C#[O])(C#[O])(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1ncccc1
• Title of publication: Iron complexes of a bidentate picolyl-NHC ligand: synthesis, structure and reactivity.
• Authors of publication: Liang, Qiuming; Janes, Trevor; Gjergji, Xhoana; Song, Datong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13872 - 13880
• a: 12.7951 ± 0.0011 Å
• b: 13.232 ± 0.001 Å
• c: 12.3477 ± 0.0009 Å
• α: 90°
• β: 94.594 ± 0.004°
• γ: 90°
• Cell volume: 2083.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No