Information card for entry 4317152

Structure parameters

• Common name: holssr24
• Formula: C37 H36 Br2 F3 Fe N3 O4 S
• Calculated formula: C37 H36 Br2 F3 Fe N3 O4 S
• SMILES: [Fe]123([N](C4CC([N]1=Cc1ccccc1C)CC([N]2=Cc1ccccc1C)C4)=Cc1ccccc1C)Oc1c(cccc1Br)[Br]3.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Solution and Structural Characterization of Iron(II) Complexes with Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding Modes in Hydroquinone Dioxygenases
• Authors of publication: Sara S. Rocks; William W. Brennessel; Timothy E. Machonkin; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10914 - 10929
• a: 10.6512 ± 0.0011 Å
• b: 12.1541 ± 0.0012 Å
• c: 15.223 ± 0.0015 Å
• α: 92.183 ± 0.002°
• β: 97.622 ± 0.002°
• γ: 112.503 ± 0.002°
• Cell volume: 1796.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No