Information card for entry 7040151

Structure parameters

• Formula: C21 H19 Fe N3 O3
• Calculated formula: C21 H19 Fe N3 O3
• SMILES: [Fe]1([n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2)(C#[O])(C#[O])C#[O]
• 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: 15.764 ± 0.002 Å
• b: 8.8282 ± 0.001 Å
• c: 16.118 ± 0.002 Å
• α: 90°
• β: 118.981 ± 0.006°
• γ: 90°
• Cell volume: 1962.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No