Information card for entry 7003307

Structure parameters

• Common name: ((C6H3Me2)Xanthdim)Fe2Cl3(Li(thf)3)
• Chemical name: [(C6H3Me2)Xanthdim]Fe2Cl3(Li(thf)3)
• Formula: C73 H92 Cl3 Fe2 Li N4 O4
• Calculated formula: C73 H92 Cl3 Fe2 Li N4 O4
• SMILES: c12c3cc(cc1C(c1cc(cc(c1O2)C1=CN(c2c(c(ccc2)C)C)[Fe]([Cl][Li]([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)([Cl][Fe]2(N(C=C3C=[N]2c2c(c(ccc2)C)C)c2c(c(ccc2)C)C)Cl)[N](=C1)c1c(c(ccc1)C)C)C(C)(C)C)(C)C)C(C)(C)C
• Title of publication: Dinuclear iron complexes based on parallel β-diiminato binding sites: syntheses, structures and reaction with O2
• Authors of publication: Pilz, Maurice Frederic; Limberg, Christian; Demeshko, Serhiy; Meyer, Franc; Ziemer, Burkhard
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1917 - 1923
• a: 11.644 ± 0.003 Å
• b: 13.398 ± 0.003 Å
• c: 24.91 ± 0.005 Å
• α: 90.309 ± 0.018°
• β: 94.277 ± 0.019°
• γ: 112.626 ± 0.018°
• Cell volume: 3574.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2905
• Residual factor for significantly intense reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.25
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No