Information card for entry 4332363

Structure parameters

• Formula: C98.75 H83 Cl1.5 Fe2 N2 O11
• Calculated formula: C98.75 H83 Cl1.5 Fe2 N2 O11
• Title of publication: Water Induces a Structural Conversion and Accelerates the Oxygenation of Carboxylate-Bridged Non-Heme Diiron Enzyme Synthetic Analogues
• Authors of publication: Zhao, Min; Song, Datong; Lippard, Stephen J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6323 - 6330
• a: 16.152 ± 0.002 Å
• b: 16.874 ± 0.002 Å
• c: 17.106 ± 0.002 Å
• α: 109.585 ± 0.002°
• β: 90.022 ± 0.002°
• γ: 93.587 ± 0.002°
• Cell volume: 4382.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No