Information card for entry 4311940

Structure parameters

• Formula: C19 H31 Cl2 Fe N6 O10
• Calculated formula: C19 H31 Cl2 Fe N6 O10
• SMILES: [Fe]123([n]4ccccc4C[N]1(C)CC[N]2(C)Cc1[n]3cccc1)([O]=C(N)N)OCC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Reactivity of a (μ-Oxo)(μ-hydroxo)diiron(III) Diamond Core with Water, Urea, Substituted Ureas, and Acetamide
• Authors of publication: Sonia Taktak; Sergey V. Kryatov; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7196 - 7209
• a: 10.145 ± 0.004 Å
• b: 24.028 ± 0.01 Å
• c: 10.798 ± 0.004 Å
• α: 90°
• β: 98.049 ± 0.008°
• γ: 90°
• Cell volume: 2606.2 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No