Information card for entry 4078095

Structure parameters

• Chemical name: <b>[Fe~2~Br~2~(μ-Br)~2~(IPr)~2~]</b> ?
• Formula: C78 H96 Br4 Fe2 N4
• Calculated formula: C78 H96 Br4 Fe2 N4
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]1([Br][Fe](=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([Br]1)Br)Br.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 10.672 ± 0.0018 Å
• b: 12.236 ± 0.0016 Å
• c: 16.135 ± 0.003 Å
• α: 70.865 ± 0.008°
• β: 88.637 ± 0.011°
• γ: 66.44 ± 0.009°
• Cell volume: 1810.6 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No