Information card for entry 4081563

Structure parameters

• Formula: C52 H89 Cu Fe N7 O6
• Calculated formula: C52 H89 Cu Fe N7 O6
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)N1C(=O)C(=O)O[Cu]31N2C(=O)C(=O)O3.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Redox-Active Ferrocene as a Tuning Functionality for Magnetic Superexchange Interactions of Bis(oxamato) Type Complexes
• Authors of publication: Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas Kurt; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Yéche, Nicolas; Klauss, Hans-Henning; Rüffer, Tobias
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5988
• a: 12.8128 ± 0.0006 Å
• b: 13.9058 ± 0.0006 Å
• c: 17.1466 ± 0.0007 Å
• α: 66.168 ± 0.004°
• β: 80.467 ± 0.004°
• γ: 80.16 ± 0.004°
• Cell volume: 2737.6 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0745
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No