Information card for entry 4318272

Structure parameters

• Common name: [(L8py2)Fe(SC6H11)]BF4 (7)
• Formula: C24 H35 B F4 Fe N4 S
• Calculated formula: C24 H35 B F4 Fe N4 S
• Title of publication: Synthetic Models of the Reduced Active Site of Superoxide Reductase
• Authors of publication: Jason A. Halfen; Heather L. Moore; Derek C. Fox
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3935 - 3943
• a: 17.532 ± 0.003 Å
• b: 12.157 ± 0.001 Å
• c: 14.028 ± 0.003 Å
• α: 90°
• β: 112.18 ± 0.02°
• γ: 90°
• Cell volume: 2768.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No