Information card for entry 4066363

Structure parameters

• Common name: 5-Fe2Li
• Formula: C50 H72 Br2 Fe2 Li N3 O7
• Calculated formula: C50 H72 Br2 Fe2 Li N3 O7
• SMILES: Br[Fe]12[O]3CC(/[N](=C4\c5ccccc5C4(C)C)[Li]3([O](CC(/[N]3=C4\c5ccccc5C4(C)C)(C)C)[Fe]3(Br)([O]1CC(/[N]2=C1\c2ccccc2C1(C)C)(C)C))[O](C)CCOC)(C)C.O(C)CCOC
• Title of publication: Aryl−Oxazoline Chelates of First-Row Transition Metals: Structures of {κ-C,N-(o-C6H4)CMe2(COCH2CMe2N)}FeCl(py) and [(κ-C,N-(o-C6H4)CMe2(COCH2CMe2N)}Cr(μ-Cl)]2‡
• Authors of publication: Volpe, Emily C.; Manke, David R.; Bartholomew, Erika R.; Wolczanski, Peter T.; Lobkovsky, Emil B.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6642
• a: 13.7059 ± 0.001 Å
• b: 14.3972 ± 0.001 Å
• c: 15.3609 ± 0.0011 Å
• α: 68.213 ± 0.003°
• β: 84.999 ± 0.004°
• γ: 75.078 ± 0.004°
• Cell volume: 2719.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No