Information card for entry 4078093

Structure parameters

• Chemical name: <b>[Fe~2~Cl~2~(μ-Cl)~2~(IMes)~2~]</b> ?
• Formula: C42 H48 Cl4 Fe2 N4
• Calculated formula: C42 H48 Cl4 Fe2 N4
• SMILES: C1N(c2c(cc(cc2C)C)C)C(=[Fe]2([Cl][Fe](=C3N(C=CN3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)([Cl]2)Cl)Cl)N(C=1)c1c(cc(cc1C)C)C
• Title of publication: Complexes of Iron(II) and Iron(III) Containing Aryl-Substituted N-Heterocyclic Carbene Ligands
• Authors of publication: Przyojski, Jacob A.; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3264
• a: 11.3358 ± 0.0012 Å
• b: 17.994 ± 0.002 Å
• c: 11.2776 ± 0.0013 Å
• α: 90°
• β: 115.592 ± 0.008°
• γ: 90°
• Cell volume: 2074.7 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No