Information card for entry 4317151

Structure parameters

• Common name: holssr14
• Formula: C49 H61 Cl F3 Fe N3 O7 S
• Calculated formula: C41 H45 Cl F3 Fe N3 O5 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: 10.2579 ± 0.0006 Å
• b: 11.6864 ± 0.0007 Å
• c: 20.0868 ± 0.0013 Å
• α: 81.558 ± 0.001°
• β: 84.955 ± 0.001°
• γ: 84.044 ± 0.001°
• Cell volume: 2362.5 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No