Information card for entry 7027436

Structure parameters

• Formula: C40 H45 B2 F8 Fe2 N6 O5
• Calculated formula: C40 H45 B2 F8 Fe2 N6 O5
• SMILES: [Fe]12345[O]6[Fe]78([O]=C(O2)C)(OC(=[O]1)C)[N](Cc1c6c(cc(c1)C(C)(C)C)C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and characterization of dinuclear complexes containing the FeIII‒F · · · (H2O)MII motif
• Authors of publication: Ghiladi, Morten; Jensen, Kenneth B.; Jiang, Jianzhong; McKenzie, Christine J.; Mørup, Steen; Søtofte, Inger; Ulstrup, Jens
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 2675
• a: 12.191 ± 0.002 Å
• b: 21.792 ± 0.004 Å
• c: 16.435 ± 0.003 Å
• α: 90°
• β: 93.92 ± 0.03°
• γ: 90°
• Cell volume: 4356 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.2028
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for all reflections: 0.2144
• Weighted residual factors for significantly intense reflections: 0.1636
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No