Information card for entry 1518239

Structure parameters

• Formula: C42 H44 Cl6 Fe N4
• Calculated formula: C42 H44 Cl6 Fe N4
• SMILES: [Fe](Cl)(Cl)(=C1N(C(Cl)=C(Cl)N1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)=C1N(C(Cl)=C(Cl)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
• Authors of publication: Fillman, Kathlyn L.; Przyojski, Jacob A.; Al-Afyouni, Malik H; Tonzetich, Zachary J.; Neidig, Michael L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1178 - 1188
• a: 19.23 ± 0.002 Å
• b: 43.035 ± 0.005 Å
• c: 10.2776 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8505.4 ± 1.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No