Information card for entry 4332665

Structure parameters

• Formula: C53 H59 Fe N2 O5
• Calculated formula: C53 H59 Fe N2 O5
• SMILES: [Fe]123(Oc4c(cccc4C=[N]2[C@@H]([C@H]([N]3=Cc2cccc(c2O1)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1C)C)OC.OC.OC.[Fe]123(Oc4c(cccc4C=[N]2[C@H]([C@@H]([N]3=Cc2cccc(c2O1)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1C)C)OC.OC.OC
• Title of publication: Trigonal-Bipyramidal Geometry Induced by an External Water Ligand in a Sterically Hindered Iron Salen Complex, Related to the Active Site of Protocatechuate 3,4-Dioxygenase
• Authors of publication: Kurahashi, Takuya; Oda, Kenji; Sugimoto, Manabu; Ogura, Takashi; Fujii, Hiroshi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7709 - 7721
• a: 17.7864 ± 0.0009 Å
• b: 12.973 ± 0.0005 Å
• c: 20.655 ± 0.001 Å
• α: 90°
• β: 103.958 ± 0.002°
• γ: 90°
• Cell volume: 4625.3 ± 0.4 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 2.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No