Information card for entry 4339467

Structure parameters

• Formula: C22 H19 Cl4 Fe N4 O5
• Calculated formula: C22 H19 Cl4 Fe N4 O5
• SMILES: [Fe]123(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O1)(Oc1c(C(OC)(c4[n]2ccn4C)c2[n]3ccn2C)cccc1)[OH2]
• Title of publication: Iron(III)-catecholato complexes as structural and functional models of the intradiol-cleaving catechol dioxygenases.
• Authors of publication: Bruijnincx, Pieter C. A.; Lutz, Martin; Spek, Anthony L.; Hagen, Wilfred R.; van Koten, Gerard; Gebbink, Robertus J M Klein
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8391 - 8402
• a: 9.4907 ± 0.0003 Å
• b: 10.8082 ± 0.0004 Å
• c: 13.2111 ± 0.0005 Å
• α: 106.104 ± 0.0013°
• β: 102.853 ± 0.0012°
• γ: 101.803 ± 0.0013°
• Cell volume: 1217 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No