Information card for entry 7113491

Structure parameters

• Formula: C36 H63 Fe2 N3 O16
• Calculated formula: C36 H57 Fe2 N3 O16
• SMILES: [Fe]12345Oc6c(cccc6C[N]67[Fe](OC(=O)C6)(OC(=O)C7)([O]=C(O3)C)OC(=[O]4)C)C[N]5(CC(=O)O1)CC(=O)O2.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• Title of publication: Regioselective hydroxylation of the xylyl linker in a diiron(III) complex having a carboxylate-rich ligand with H2O2
• Authors of publication: Furutachi, Hideki; Murayama, Mizue; Shiohara, Amane; Yamazaki, Satoshi; Fujinami, Shuhei; Uehara, Akira; Suzuki, Masatatsu; Ogo, Seiji; Watanabe, Yoshihito; Maeda, Yonezo
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1900 - 1901
• a: 15.986 ± 0.005 Å
• b: 17.475 ± 0.003 Å
• c: 15.193 ± 0.003 Å
• α: 90°
• β: 91.69 ± 0.02°
• γ: 90°
• Cell volume: 4242.4 ± 1.7 ų
• Cell temperature: 153 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103815
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No