Information card for entry 4332664

Structure parameters

• Formula: C52 H56 Fe N2 O4
• Calculated formula: C52 H56 Fe N2 O4
• SMILES: [Fe]123(Oc4c(C=[N]2[C@H]([C@@H]([N]3=Cc2c(O1)c(ccc2)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cccc4c1c(cccc1C)C)OC.OC.[Fe]123(Oc4c(C=[N]2[C@@H]([C@H]([N]3=Cc2c(O1)c(ccc2)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cccc4c1c(cccc1C)C)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: 15.643 ± 0.004 Å
• b: 11.169 ± 0.003 Å
• c: 25.931 ± 0.007 Å
• α: 90°
• β: 92.542 ± 0.003°
• γ: 90°
• Cell volume: 4526 ± 2 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: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.82
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No