Information card for entry 7040149

Structure parameters

• Formula: C25 H26 Br Fe N3
• Calculated formula: C25 H26 Br Fe N3
• SMILES: [Fe]1(Br)([n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2)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: 8.0411 ± 0.0016 Å
• b: 10.612 ± 0.002 Å
• c: 14.202 ± 0.003 Å
• α: 103.803 ± 0.007°
• β: 96.614 ± 0.008°
• γ: 91.387 ± 0.008°
• Cell volume: 1167.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No