Information card for entry 4317150

Structure parameters

• Common name: holssr16
• Formula: C37 H37 Cl F3 Fe N3 O4 S
• Calculated formula: C37 H37 Cl F3 Fe N3 O4 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: 16.9571 ± 0.0017 Å
• b: 11.3491 ± 0.0011 Å
• c: 19.949 ± 0.002 Å
• α: 90°
• β: 112.264 ± 0.002°
• γ: 90°
• Cell volume: 3552.9 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No