Information card for entry 1570598

Structure parameters

• Chemical name: [(TMTACN)Fe(III)-(O)-Mn(III)poat]OTf
• Formula: C53.5 H66 Cl3 F3 Fe Mn N7 O7 P3 S
• Calculated formula: C53.5 H66 Cl3 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: 14.5521 ± 0.0014 Å
• b: 15.0662 ± 0.0015 Å
• c: 16.7358 ± 0.0016 Å
• α: 70.9679 ± 0.0015°
• β: 65.6681 ± 0.0015°
• γ: 82.915 ± 0.0016°
• Cell volume: 3160.3 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No