Information card for entry 4108540

Structure parameters

• Formula: C23 H26 B F13 Fe N4 S2
• Calculated formula: C23 H26 B F13 Fe N4 S2
• 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: 8.8233 ± 0.0002 Å
• b: 22.7707 ± 0.0006 Å
• c: 15.2423 ± 0.0004 Å
• α: 90°
• β: 103.444 ± 0.003°
• γ: 90°
• Cell volume: 2978.46 ± 0.13 ų
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No