Information card for entry 4344072

Structure parameters

• Formula: C78 H72 B F24 Fe N4
• Calculated formula: C78 H72 B F24 Fe N4
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Fe](=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: 12.52 ± 0.002 Å
• b: 15.717 ± 0.003 Å
• c: 19.186 ± 0.003 Å
• α: 79.488 ± 0.003°
• β: 84.243 ± 0.003°
• γ: 89.168 ± 0.003°
• Cell volume: 3693.2 ± 1.1 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No