Information card for entry 4129325

Structure parameters

• Formula: C24 H41 F12 Fe N7 O13 S4 Sc
• Calculated formula: C24 H41 F12 Fe N7 O13 S4 Sc
• Title of publication: Spectroscopic identification of an Fe(III) center, not Fe(IV), in the crystalline Sc-O-Fe adduct derived from [Fe(IV)(O)(TMC)]²⁺.
• Authors of publication: Prakash, Jai; Rohde, Gregory T.; Meier, Katlyn K.; Jasniewski, Andrew J.; Van Heuvelen, Katherine M.; Münck, Eckard; Que, Jr, Lawrence
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 10
• Pages of publication: 3478 - 3481
• a: 18.0006 ± 0.0013 Å
• b: 22.0279 ± 0.0015 Å
• c: 11.4933 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4557.3 ± 0.6 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 8
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No