Information card for entry 4344070

Structure parameters

• Formula: C46 H60 Br Fe N4
• Calculated formula: C46 H60 Br Fe N4
• SMILES: [Fe](Br)(=C1N(CCN1c1c(cccc1CC)CC)c1c(cccc1CC)CC)=C1N(CCN1c1c(cccc1CC)CC)c1c(cccc1CC)CC
• Title of publication: Linear and T-Shaped Iron(I) Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis and Structure Characterization.
• Authors of publication: Ouyang, Zhenwu; Du, Jingzhen; Wang, Lei; Kneebone, Jared L.; Neidig, Michael L.; Deng, Liang
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8808 - 8816
• a: 10.4572 ± 0.0007 Å
• b: 23.2863 ± 0.0015 Å
• c: 17.1202 ± 0.0012 Å
• α: 90°
• β: 97.585 ± 0.002°
• γ: 90°
• Cell volume: 4132.5 ± 0.5 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.1107
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No