Information card for entry 4317154

Structure parameters

• Common name: holssr15
• Formula: C45 H56 F3 Fe N3 O6 S
• Calculated formula: C41 H46 F3 Fe N3 O5 S
• SMILES: [Fe]12([N](C3CC([N]1=Cc1ccccc1C)CC([N]2=Cc1ccccc1C)C3)=Cc1ccccc1C)(Oc1ccccc1)[O]1CCCC1.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: 15.789 ± 0.005 Å
• b: 11.047 ± 0.003 Å
• c: 25.26 ± 0.008 Å
• α: 90°
• β: 94.905 ± 0.005°
• γ: 90°
• Cell volume: 4390 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No