Information card for entry 4081561

Structure parameters

• Formula: C19 H21 Cl3 Fe N2 O6
• Calculated formula: C19 H21 Cl3 Fe N2 O6
• SMILES: C(=O)(C(=O)OCC)N[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)NC(=O)C(=O)OCC.ClC(Cl)Cl
• 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: 7.2291 ± 0.0004 Å
• b: 12.1116 ± 0.0006 Å
• c: 13.011 ± 0.0006 Å
• α: 89.153 ± 0.004°
• β: 88.459 ± 0.004°
• γ: 74.221 ± 0.005°
• Cell volume: 1095.83 ± 0.1 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: 0.0426
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No