Information card for entry 4332662

Structure parameters

• Formula: C76.8 H91 Fe N2 O5.4
• Calculated formula: C76.8 H91 Fe N2 O5.4
• 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: 16.827 ± 0.006 Å
• b: 24.686 ± 0.009 Å
• c: 16.909 ± 0.006 Å
• α: 90°
• β: 95.238 ± 0.008°
• γ: 90°
• Cell volume: 6995 ± 4 ų
• Cell temperature: 296.2 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: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.952
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No