Information card for entry 4108539

Structure parameters

• Formula: C18 H33 B F4 Fe N4 O S
• Calculated formula: C18 H33 B F4 Fe N4 O S
• Title of publication: Rational Tuning of the Thiolate Donor in Model Complexes of Superoxide Reductase: Direct Evidence for a trans Influence in FeIII-OOR Complexes
• Authors of publication: Frances Namuswe; Gary D. Kasper; Amy A. Narducci Sarjeant; Takahiro Hayashi; Courtney M. Krest; Michael T. Green; Pierre Moënne-Loccoz; David P. Goldberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14189 - 14200
• a: 15.7595 ± 0.0004 Å
• b: 14.3395 ± 0.0003 Å
• c: 10.0194 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2264.22 ± 0.1 ų
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No