Information card for entry 4109109

Structure parameters

• Formula: C25 H31 Cl4 Fe N4 O5
• Calculated formula: C25 H31 Cl4 Fe N4 O5
• SMILES: [Fe]123([OH2])(OC(=O)CC(c4[n]1c(cn4CC)C(C)C)c1n(cc([n]21)C(C)C)CC)Oc1c(O3)c(Cl)c(Cl)c(Cl)c1Cl
• Title of publication: Modeling the 2-His-1-Carboxylate Facial Triad: Iron-Catecholato Complexes as Structural and Functional Models of the Extradiol Cleaving Dioxygenases
• Authors of publication: Pieter C. A. Bruijnincx; Martin Lutz; Anthony L. Spek; Wilfred R. Hagen; Bert M. Weckhuysen; Gerard van Koten; Robertus J. M. Klein Gebbink
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2275 - 2286
• a: 13.5894 ± 0.0003 Å
• b: 12.7606 ± 0.0004 Å
• c: 18.803 ± 0.0005 Å
• α: 90°
• β: 117.84 ± 0.0017°
• γ: 90°
• Cell volume: 2883.21 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No