Information card for entry 7021172

Structure parameters

• Formula: C29 H33 Cl2 Fe N5 O0.5
• Calculated formula: C29 H33 Cl2 Fe N5 O0.5
• Title of publication: Synthesis and catalytic activity of iron complexes with bidentate NHC ligands.
• Authors of publication: Wu, Jianguo; Dai, Wei; Farnaby, Joy H.; Hazari, Nilay; Le Roy, Jennifer J.; Mereacre, Valeriu; Murugesu, Muralee; Powell, Annie K.; Takase, Michael K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7404 - 7413
• a: 12.9406 ± 0.0003 Å
• b: 9.3355 ± 0.0002 Å
• c: 22.9686 ± 0.0016 Å
• α: 90°
• β: 91.132 ± 0.006°
• γ: 90°
• Cell volume: 2774.2 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No