Information card for entry 4108541

Structure parameters

• Formula: C17 H30 B F4 Fe N5 O2 S
• Calculated formula: C17 H30 B F4 Fe N5 O2 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: 16.0267 ± 0.0003 Å
• b: 13.6455 ± 0.0003 Å
• c: 10.1189 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.93 ± 0.08 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: 0.1115
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No