Information card for entry 7040145

Structure parameters

• Formula: C44 H54 Br2 Fe N6 O2
• Calculated formula: C44 H54 Br2 Fe N6 O2
• 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: 17.7707 ± 0.0011 Å
• b: 10.0076 ± 0.0008 Å
• c: 25.4393 ± 0.0016 Å
• α: 90°
• β: 108.204 ± 0.003°
• γ: 90°
• Cell volume: 4297.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No