Information card for entry 4344621

Structure parameters

• Formula: C32 H84 F2 Fe5 N4 O46
• Calculated formula: C32 H84 F2 Fe5 N4 O46
• SMILES: C1(=O)C[N]23CC(=O)O[Fe]3(O1)([O]1c3c(C2)cc(cc3C[N]23CC(=O)O[Fe]12(OC(=O)C3)([OH2])[OH2])F)([OH2])[OH2].[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.C1(=O)C[N]23CC(=O)O[Fe]3(O1)([O]1c3c(C2)cc(cc3C[N]23CC(=O)O[Fe]13(OC(=O)C2)([OH2])[OH2])F)([OH2])[OH2].O.O.O.O.O.O.O
• Title of publication: Enhanced Stability of the Fe(II)/Mn(II) State in a Synthetic Model of Heterobimetallic Cofactor Assembly.
• Authors of publication: Kerber, William D.; Goheen, Joshua T.; Perez, Kaitlyn A.; Siegler, Maxime A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 848 - 857
• a: 10.8238 ± 0.0003 Å
• b: 11.3967 ± 0.0003 Å
• c: 13.4092 ± 0.0004 Å
• α: 92.709 ± 0.002°
• β: 113.42 ± 0.003°
• γ: 90.301 ± 0.002°
• Cell volume: 1515.61 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No