Information card for entry 4314379

Structure parameters

• Formula: C104 H87 Cl4 F3 Fe2 N4 O9 S
• Calculated formula: C104 H87 Cl4 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: 13.525 ± 0.005 Å
• b: 15.559 ± 0.005 Å
• c: 23.417 ± 0.005 Å
• α: 84.29 ± 0.005°
• β: 89.86 ± 0.005°
• γ: 68.82 ± 0.005°
• Cell volume: 4569 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No