Information card for entry 4324936

Structure parameters

• Formula: C60 H82 Cu2 F12 Fe2 N8 O15 P2
• Calculated formula: C60 H82 Cu2 F12 Fe2 N8 O15 P2
• SMILES: C1C(=O)O[Fe]234([O]5[Cu]6([N](C(C)C)(Cc7[n]6cccc7)Cc6cc(cc(C[N]13Cc1cccc[n]41)c56)C)[O]=C(O2)C)O[Fe]1234[N](CC(=O)O4)(Cc4cccc[n]14)Cc1cc(C)cc4c1[O]2[Cu]1([N](C4)(C(C)C)Cc2[n]1cccc2)[O]=C(O3)C.[P](F)(F)(F)(F)(F)[F-].OC.CO.[P](F)(F)(F)(F)(F)[F-].OC.CO
• Title of publication: Synthesis, Characterization, and Reactivity Studies of Heterodinuclear Complexes Modeling Active Sites in Purple Acid Phospatases
• Authors of publication: Martin Jarenmark; Matti Haukka; Serhiy Demeshko; Felix Tuczek; Luca Zuppiroli; Franc Meyer; Ebbe Nordlander
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3866 - 3887
• a: 12.4979 ± 0.0006 Å
• b: 22.0221 ± 0.0012 Å
• c: 12.9244 ± 0.0004 Å
• α: 90°
• β: 103.126 ± 0.003°
• γ: 90°
• Cell volume: 3464.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No