Information card for entry 4314380

Structure parameters

• Formula: C83 H79 Cl2 F3 Fe2 N4 O9 S
• Calculated formula: C83 H79 Cl2 F3 Fe2 N4 O9 S
• 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: 20.15 ± 0.003 Å
• b: 20.181 ± 0.003 Å
• c: 19.832 ± 0.003 Å
• α: 90°
• β: 114.242 ± 0.002°
• γ: 90°
• Cell volume: 7353.5 ± 1.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No