Information card for entry 1570597

Structure parameters

• Chemical name: [(TMTACN)Fe(II)-(OH)-Mn(III)poat]OTf
• Formula: C52 H64 F3 Fe Mn N7 O7 P3 S
• Calculated formula: C52 H64 F3 Fe Mn N7 O7 P3 S
• Title of publication: Accessing a synthetic Fe^IIIMn^IV core to model biological heterobimetallic active sites.
• Authors of publication: Lee, Justin L.; Biswas, Saborni; Ziller, Joseph W.; Bominaar, Emile L.; Hendrich, Michael P.; Borovik, A. S.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 2817 - 2826
• a: 14.8784 ± 0.0008 Å
• b: 17.2401 ± 0.0009 Å
• c: 21.4396 ± 0.0011 Å
• α: 90.821 ± 0.001°
• β: 90.355 ± 0.0009°
• γ: 98.1446 ± 0.0009°
• Cell volume: 5443.2 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No