Information card for entry 4317148

Structure parameters

• Common name: holssr13
• Formula: C37 H36 Cl2 F3 Fe N3 O4 S
• Calculated formula: C37 H36 Cl2 F3 Fe N3 O4 S
• SMILES: [Fe]12([N](C3CC([N]1=Cc1ccccc1C)CC([N]2=Cc1ccccc1C)C3)=Cc1ccccc1C)Oc1c(Cl)cccc1Cl.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: 14.686 ± 0.004 Å
• b: 16.131 ± 0.004 Å
• c: 15.192 ± 0.004 Å
• α: 90°
• β: 101.686 ± 0.005°
• γ: 90°
• Cell volume: 3524.4 ± 1.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.1394
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No