Information card for entry 7040150

Structure parameters

• Formula: C32 H33 Fe N3
• Calculated formula: C32 H33 Fe N3
• SMILES: [Fe]1([n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2)(Cc1ccccc1)Cc1ccccc1
• 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: 9.2244 ± 0.0009 Å
• b: 9.8456 ± 0.001 Å
• c: 15.6959 ± 0.0014 Å
• α: 94.162 ± 0.004°
• β: 104.009 ± 0.004°
• γ: 96.291 ± 0.004°
• Cell volume: 1367.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No