Information card for entry 4314378

Structure parameters

• Formula: C59.33 H52 F6 Fe2 N8 O9.33 S2
• Calculated formula: C59.3267 H52 F6 Fe2 N8 O9.33 S2
• Title of publication: Modeling Features of the Non-Heme Diiron Cores in O2-Activating Enzymes through the Synthesis, Characterization, and Oxidation of 1,8-Naphthyridine-Based Complexes
• Authors of publication: Jane Kuzelka; Sumitra Mukhopadhyay; Bernhard Spingler; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6447 - 6457
• a: 29.007 ± 0.003 Å
• b: 29.007 ± 0.003 Å
• c: 37.806 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27548 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No