Information card for entry 4319496

Structure parameters

• Common name: [Fe2(HPTB)(OH)(O2CC6H5)2](ClO4)2*4.5H2O
• Chemical name: (mu-N,N,N',N'-tetrakis(2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane) -bis(benzoyloxy-O)-(mu-hydroxo)-di-iron(iii) diperchlorate pentahydrate
• Formula: C49 H53 Cl2 Fe2 N10 O18.5
• Calculated formula: C49 H43 Cl2 Fe2 N10 O18.5
• SMILES: [Fe]1234([O]5[Fe]67(O1)(OC(=O)c1ccccc1)[N](CC5C[N]2(Cc1[n]3c2ccccc2[nH]1)Cc1[n]4c2ccccc2[nH]1)(Cc1[n]6c2ccccc2[nH]1)Cc1[n]7c2ccccc2[nH]1)OC(=O)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O
• Title of publication: Syntheses and Structural Characterization of Dinuclear and Tetranuclear Iron(III) Complexes with Dinucleating Ligands and Their Reactions with Hydrogen Peroxide
• Authors of publication: Lars Westerheide; Felizitas K. Müller; Roberto Than; Bernt Krebs; Jens Dietrich; Siegfried Schindler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1951 - 1961
• a: 23.171 ± 0.005 Å
• b: 20.686 ± 0.004 Å
• c: 23.59 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11307 ± 4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No