Information card for entry 7040147

Structure parameters

• Formula: C18 H19 Br2 Fe N3
• Calculated formula: C18 H19 Br2 Fe N3
• SMILES: [Fe]1(Br)(Br)[n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2
• 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: 11.9641 ± 0.0007 Å
• b: 10.4299 ± 0.0006 Å
• c: 16.3971 ± 0.0009 Å
• α: 90°
• β: 110.354 ± 0.003°
• γ: 90°
• Cell volume: 1918.35 ± 0.19 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: 0.0442
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No