Information card for entry 1516535

Structure parameters

• Formula: C32 H38 F6 Fe2 N6 O15 S2
• Calculated formula: C32 H38 F6 Fe2 N6 O15 S2
• SMILES: [Fe]1234(O[Fe]567(OC(=O)C[N]5(Cc5[n]7c(CCc7[n]4c(C[N]2(CC(=O)O1)Cc1[n]3cccc1)ccc7)ccc5)Cc1[n]6cccc1)[OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Roles of carboxylate donors in O‒O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand
• Authors of publication: Kodera, Masahito; Tsuji, Tomokazu; Yasunaga, Tomohiro; Kawahara, Yuka; Hirano, Tomoya; Hitomi, Yutaka; Nomura, Takashi; Ogura, Takashi; Kobayashi, Yoshio; Sajith, P. K.; Shiota, Yoshihito; Yoshizawa, Kazunari
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2282
• a: 11.5827 ± 0.0003 Å
• b: 13.4954 ± 0.0003 Å
• c: 14.5372 ± 0.0003 Å
• α: 114.729 ± 0.008°
• β: 99.954 ± 0.007°
• γ: 90.485 ± 0.006°
• Cell volume: 2024.6 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No