Information card for entry 4308521

Structure parameters

• Formula: C38 H38 F6 Fe2 N8 O8 S2
• Calculated formula: C38 H38 F6 Fe2 N8 O8 S2
• SMILES: C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)Cc1[n]3cccc1)[OH][Fe]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1[n]3cccc1)[OH]4.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Dioxygen Binding to Complexes with FeII2(μ-OH)2 Cores: Steric Control of Activation Barriers and O2-Adduct Formation
• Authors of publication: Sergey V. Kryatov; Sonia Taktak; Ivan V. Korendovych; Elena V. Rybak-Akimova; József Kaizer; Stéphane Torelli; Xiaopeng Shan; Sanjay Mandal; Vicki L. MacMurdo; Antoni Mairata i Payeras; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 85 - 99
• a: 11.6706 ± 0.0011 Å
• b: 12.1665 ± 0.0011 Å
• c: 15.8301 ± 0.0014 Å
• α: 90°
• β: 108.096 ± 0.002°
• γ: 90°
• Cell volume: 2136.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No