Information card for entry 4310135

Structure parameters

• Formula: C39 H39 F9 Fe2 N8 O11 S3
• Calculated formula: C39 H39 F9 Fe2 N8 O11 S3
• Title of publication: Diiron(II) μ-Aqua-μ-hydroxo Model for Non-Heme Iron Sites in Proteins
• Authors of publication: Ivan V. Korendovych; Sergey V. Kryatov; William M. Reiff; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8656 - 8658
• a: 11.857 ± 0.0011 Å
• b: 18.6699 ± 0.0018 Å
• c: 21.567 ± 0.002 Å
• α: 90°
• β: 97.999 ± 0.002°
• γ: 90°
• Cell volume: 4727.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1188
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2472
• Weighted residual factors for all reflections included in the refinement: 0.2886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No