Information card for entry 4348655

Structure parameters

• Common name: LFeFe(ClLi)(THF)3
• Formula: C53 H88 Cl Fe2 Li N4 O3.5 P3
• Calculated formula: C53 H88 Cl Fe2 Li N4 O3.5 P3
• SMILES: [Fe]1234[Fe]56([Cl][Li]([O]7CCCC7)([O]7CCCC7)[O]7CCCC7)[P](C(C)C)(C(C)C)CN4c4ccccc4[N]1(c1c(N2C[P]5(C(C)C)C(C)C)cccc1)c1c(N3C[P]6(C(C)C)C(C)C)cccc1.O1CCCC1
• Title of publication: Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States.
• Authors of publication: Miller, Deanna L.; Siedschlag, Randall B.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9725 - 9735
• a: 15.339 ± 0.0016 Å
• b: 22.659 ± 0.002 Å
• c: 17.0592 ± 0.0018 Å
• α: 90°
• β: 91.217 ± 0.002°
• γ: 90°
• Cell volume: 5927.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.182
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No