Information card for entry 4332362

Structure parameters

• Formula: C98 H82 Fe2 N2 O10
• Calculated formula: C98 H82 Fe2 N2 O10
• SMILES: C1(c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)=[O][Fe]2([n]3ccc(cc3)C(=O)C)([O]=C(O2)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)OC(c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)=[O][Fe]2([n]3ccc(cc3)C(=O)C)(O1)[O]=C(O2)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C
• 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: 10.9337 ± 0.0009 Å
• b: 24.234 ± 0.002 Å
• c: 15.1864 ± 0.0013 Å
• α: 90°
• β: 107.687 ± 0.002°
• γ: 90°
• Cell volume: 3833.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No