Information card for entry 1514389

Structure parameters

• Formula: C50 H78 Ba F3 Fe N4 O17 S4
• Calculated formula: C50 H78 Ba F3 Fe N4 O17 S4
• SMILES: [Fe]1234[OH][Ba]56789%10([O]=S(=O)(N2CC[N]1(CCN3S(=[O]6)(=O)c1c(cc(cc1C)C)C)CCN4S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([O]1CC[O]7CC[O]8CC[O]9CC[O]%10CC[O]5CC1)OS(=O)(=O)C(F)(F)F.O1CCCC1
• Title of publication: Heterobimetallic Complexes with M(III)-(μ-OH)-M(II) Cores (M(III) = Fe, Mn, Ga; M(II) = Ca, Sr, and Ba): Structural, Kinetic, and Redox Properties.
• Authors of publication: Park, Young Jun; Cook, Sarah A.; Sickerman, Nathaniel S.; Sano, Yohei; Ziller, Joseph W.; Borovik, A. S.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 717 - 726
• a: 12.9433 ± 0.0006 Å
• b: 14.8169 ± 0.0007 Å
• c: 18.2751 ± 0.0008 Å
• α: 110.991 ± 0.0005°
• β: 91.9057 ± 0.0005°
• γ: 105.868 ± 0.0005°
• Cell volume: 3113.7 ± 0.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No