Information card for entry 4317149

Structure parameters

• Common name: holssr21
• Formula: C39 H40 Cl2 F3 Fe N3 O4.5 S
• Calculated formula: C39 H40 Cl2 F3 Fe N3 O4.5 S
• 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: 14.6868 ± 0.0015 Å
• b: 16.0815 ± 0.0016 Å
• c: 32.54 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7685.5 ± 1.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No