Information card for entry 1508085

Structure parameters

• Chemical name: (1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(oxo)iron(IV) tris(trifluoromethanesulfonate)(hydroxo)scandium(III) acetonitrile solvate
• Formula: C20 H36 F12 Fe N5 O14 S4 Sc
• Calculated formula: C20 H36 F12 Fe N5 O14 S4 Sc
• Title of publication: Crystal structure of a metal ion-bound oxoiron(IV) complex and implications for biological electron transfer.
• Authors of publication: Fukuzumi, Shunichi; Morimoto, Yuma; Kotani, Hiroaki; Naumov, Pance; Lee, Yong-Min; Nam, Wonwoo
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 756 - 759
• a: 12.3656 ± 0.0011 Å
• b: 16.4492 ± 0.0013 Å
• c: 19.9866 ± 0.0017 Å
• α: 90°
• β: 94.337 ± 0.004°
• γ: 90°
• Cell volume: 4053.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No