Information card for entry 4078094

Structure parameters

• Chemical name: <b>[Fe~2~Cl~2~(μ-Cl)~2~(IPr)~2~]</b> ?
• Formula: C54 H72 Cl4 Fe2 N4
• Calculated formula: C54 H72 Cl4 Fe2 N4
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]1([Cl][Fe](=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)(Cl)[Cl]1)Cl
• 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: 12.389 ± 0.003 Å
• b: 14.02 ± 0.004 Å
• c: 16.487 ± 0.005 Å
• α: 90°
• β: 93.757 ± 0.005°
• γ: 90°
• Cell volume: 2857.5 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No