Information card for entry 1515204

Structure parameters

• Formula: C42 H58 Fe2 N6 O13
• Calculated formula: C42 H58 Fe2 N6 O13
• Title of publication: A Mononuclear Carboxylate-Rich Oxoiron(IV) Complex: a Structural and Functional Mimic of TauD Intermediate 'J'
• Authors of publication: McDonald, Aidan R.; Guo, Yisong; Vu, Van V.; Bominaar, Emile L.; Münck, Eckard; Que, Jr, Lawrence
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1680 - 1693
• a: 24.8834 ± 0.0018 Å
• b: 8.8381 ± 0.0005 Å
• c: 24.4677 ± 0.0012 Å
• α: 90°
• β: 120.136 ± 0.003°
• γ: 90°
• Cell volume: 4653.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No